H. Gohlke

发表

Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes.

D. Case, H. Gohlke, C. Kiel, 2003, Journal of molecular biology.

Knowledge-based scoring function to predict protein-ligand interactions.

G. Klebe, H. Gohlke, M. Hendlich, 2000, Journal of molecular biology.

Assessing scoring functions for protein-ligand interactions.

D. J. Price, G. Klebe, C. Brooks, 2004, Journal of medicinal chemistry.

Large‐scale comparison of protein essential dynamics from molecular dynamics simulations and coarse‐grained normal mode analyses

H. Gohlke, Aqeel Ahmed, S. Villinger, 2010, Proteins.

Multiscale modeling of macromolecular conformational changes combining concepts from rigidity and elastic network theory

H. Gohlke, Aqeel Ahmed, 2006, Proteins.

Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method

H. Gohlke, Nadine Homeyer, 2012, Molecular informatics.

DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction.

G. Klebe, H. Gohlke, Hans F. G. Velec, 2005, Journal of medicinal chemistry.

Ensemble- and Rigidity Theory-Based Perturbation Approach To Analyze Dynamic Allostery.

Christopher L. McClendon, H. Gohlke, Christopher Pfleger, 2017, Journal of chemical theory and computation.

Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch

Christian A Hanke, H. Gohlke, Christian A. Hanke, 2017, PloS one.

Molecular recognition of RNA: challenges for modelling interactions and plasticity

Holger Gohlke, Simone Fulle, H. Gohlke, 2009, Journal of molecular recognition : JMR.

DrugScorePPI Knowledge-Based Potentials Used as Scoring and Objective Function in Protein-Protein Docking

Holger Gohlke, Pablo Chacón, Dennis M. Krüger, 2014, PloS one.

Structure-based computational analysis of protein binding sites for function and druggability prediction.

H. Gohlke, Britta Nisius, Fan Sha, 2012, Journal of biotechnology.

Design, synthesis, and conformational analysis of trispyrimidonamides as α-helix mimetics.

H. Gohlke, Emanuele Ciglia, Lukas Spanier, 2014, The Journal of organic chemistry.

Analyzing Protein Rigidity for Understanding and Improving Thermal Adaptation

Doris L. Klein, H. Gohlke, S. Radestock, 2011 .

Protein rigidity and thermophilic adaptation

Holger Gohlke, Sebastian Radestock, H. Gohlke, 2011, Proteins.

Mutational mapping of the transmembrane binding site of the G-protein coupled receptor TGR5 and binding mode prediction of TGR5 agonists.

H. Gohlke, D. Häussinger, S. Smits, 2015, European journal of medicinal chemistry.

Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

G. Klebe, H. Gohlke, 2002 .

DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein.

G. Klebe, H. Gohlke, 2002, Journal of medicinal chemistry.

Synthesis of peptoid-based class I selective histone deacetylase inhibitors with chemosensitizing properties.

H. Gohlke, F. Hansen, T. Kurz, 2019, Journal of medicinal chemistry.

Design, synthesis and biological evaluation of β-peptoid-capped HDAC inhibitors with anti-neuroblastoma and anti-glioblastoma activity.

H. Gohlke, F. Hansen, T. Kurz, 2019, MedChemComm.

Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines.

H. Gohlke, C. Romier, F. Hansen, 2017, Journal of medicinal chemistry.

Binding Free Energy Calculations and Molecular Dynamics Studies on Complexes of Viral Proteases with their Ligands Inaugural

H. Gohlke, A. Swartz, 2013 .

Statistical potentials and scoring functions applied to protein-ligand binding.

G. Klebe, H. Gohlke, 2001, Current opinion in structural biology.

Semisynthetic Analogs of the Antibiotic Fidaxomicin—Design, Synthesis, and Biological Evaluation

H. Gohlke, K. Gademann, C. Gertzen, 2020, ACS medicinal chemistry letters.

Cosolvent-Enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-Based Drug Design.

Christopher L. McClendon, H. Gohlke, M. Boehm, 2019, Journal of chemical theory and computation.

Ligand-supported homology modelling of protein binding-sites using knowledge-based potentials.

G. Klebe, H. Gohlke, A. Evers, 2003, Journal of molecular biology.

Rigidity theory for biomolecules: concepts, software, and applications

Christian A Hanke, H. Gohlke, Christopher Pfleger, 2017 .

Promiscuous esterases counterintuitively are less flexible than specific ones

H. Gohlke, M. Ferrer, K. Jaeger, 2020, bioRxiv.

A natural coarse graining for simulating large biomolecular motion.

Holger Gohlke, M F Thorpe, M. Thorpe, 2006, Biophysical journal.

Elastic Potential Grids: Accurate and Efficient Representation of Intermolecular Interactions for Fully Flexible Docking

Holger Gohlke, Sina Kazemi, Dennis M. Krüger, 2009, ChemMedChem.

MMPBSA . py : An E ffi cient Program for End-State Free Energy Calculations

Holger Gohlke, Adrian E. Roitberg, Nadine Homeyer, 2012 .

Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.

H. Gohlke, C. Romier, F. Hansen, 2017, Journal of medicinal chemistry.

Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1

Holger Gohlke, Georg Groth, Markus Dick, 2018, Scientific Reports.

Constraint counting on RNA structures: linking flexibility and function.

Holger Gohlke, Simone Fulle, H. Gohlke, 2009, Methods.

Understanding Receptor‐Ligand Interactions as a Prerequisite for—Virtual Screening

G. Klebe, H. Gohlke, U. Grädler, 2000 .

Structural and Energetic Aspects of Protein-Ligand Binding in Drug Design

G. Klebe, H. Gohlke, M. Hendlich, 2000 .

Failure of the IDA in FRET Systems at Close Inter-Dye Distances Is Moderated by Frequent Low κ(2) Values.

H. Gohlke, S. Fulle, C. Marian, 2016, The journal of physical chemistry. B.

Improving binding mode predictions by docking into protein-specifically adapted potential fields.

H. Gohlke, S. Radestock, M. Böhm, 2005, Journal of medicinal chemistry.

Chlorflavonin Targets Acetohydroxyacid Synthase Catalytic Subunit IlvB1 for Synergistic Killing of Mycobacterium tuberculosis.

H. Gohlke, T. Ioerger, P. Proksch, 2017, ACS infectious diseases.

Predicting binding modes, binding affinities and ‘hot spots’ for protein-ligand complexes using a knowledge-based scoring function

Gerhard Klebe, Holger Gohlke, Manfred Hendlich, 2000 .

Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors.

G. Klebe, H. Gohlke, 2002, Angewandte Chemie.

Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation

H. Gohlke, K. Benndorf, A. Schweinitz, 2018, Scientific Reports.

Design and biological testing of peptidic dimerization inhibitors of human Hsp90 that target the C-terminal domain.

H. Gohlke, Emanuele Ciglia, G. Groth, 2016, Biochimica et biophysica acta.

Resolving Hot Spots in the C-Terminal Dimerization Domain that Determine the Stability of the Molecular Chaperone Hsp90

H. Gohlke, Emanuele Ciglia, G. Groth, 2014, PloS one.

Liver cell hydration and integrin signaling

H. Gohlke, D. Häussinger, M. Bonus, 2021, Biological chemistry.

Biallelic mutation of human SLC6A6 encoding the taurine transporter TAUT is linked to early retinal degeneration

A. Schnitzler, B. Lorenz, H. Gohlke, 2019, FASEB journal : official publication of the Federation of American Societies for Experimental Biology.

Structural and dynamic insights revealing how lipase binding domain MD1 of Pseudomonas aeruginosa foldase affects lipase activation

H. Gohlke, C. Seidel, K. Jaeger, 2020, Scientific Reports.

Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain

H. Gohlke, G. Groth, Stephan N. Schott-Verdugo, 2019, Scientific Reports.

On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation

H. Gohlke, Giulia Pagani, 2018, Scientific Reports.

On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase

H. Gohlke, D. Ciupka, 2017, Scientific Reports.

Determinants of the species selectivity of oxazolidinone antibiotics targeting the large ribosomal subunit

H. Gohlke, S. Fulle, Jagmohan S Saini, 2013, Biological chemistry.

The crystal structure of the CRISPR-associated protein Csn2 from Streptococcus agalactiae.

H. Gohlke, R. Wagner, P. Ellinger, 2012, Journal of structural biology.

Rigidity Theory-Based Approximation of Vibrational Entropy Changes upon Binding to Biomolecules.

H. Gohlke, K. Baringhaus, I. Ben-Shalom, 2017, Journal of chemical theory and computation.

3D QSAR Analyses-Guided Rational Design of Novel Ligands for the (α4)2(β2)3 Nicotinic Acetylcholine Receptor

H. Gohlke, Alexander Weber, T. Wegge, 2003 .

D QSAR Analyses-Guided Rational Design of Novel Ligands for the ( r 4 ) 2 ( â 2 ) 3 Nicotinic Acetylcholine Receptor

H. Gohlke, Alexander Weber, T. Wegge, 2022 .

Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site

Christian A Hanke, H. Gohlke, Christian A. Hanke, 2017, J. Chem. Inf. Model..

Suppression of RUNX1/ETO oncogenic activity by a small molecule inhibitor of tetramerization

M. Heuser, J. Koch, H. Gohlke, 2017, Haematologica.

Partially inserted nascent chain unzips the lateral gate of the Sec translocon

H. Gohlke, R. Beckmann, O. Berninghausen, 2019, EMBO reports.

Structural assemblies of the di- and oligomeric G-protein coupled receptor TGR5 in live cells: an MFIS-FRET and integrative modelling study

H. Gohlke, C. Seidel, D. Häussinger, 2016, Scientific Reports.

Characterization of the nucleotide-binding domain NsrF from the BceAB-type ABC-transporter NsrFP from the human pathogen Streptococcus agalactiae

H. Gohlke, S. Smits, J. Schumacher, 2020, Scientific Reports.

Transport of Peptidomimetic Thrombin Inhibitors with a 3-Amidino-Phenylalanine Structure: Permeability and Efflux Mechanism in Monolayers of a Human Intestinal Cell Line (Caco-2)

G. Klebe, H. Gohlke, J. Stürzebecher, 2001, Pharmaceutical Research.

Redesigning Aldolase Stereoselectivity by Homologous Grafting

H. Gohlke, A. Metz, J. Pietruszka, 2016, PloS one.

Trading off stability against activity in extremophilic aldolases

Holger Gohlke, Markus Dick, Jörg Pietruszka, 2016, Scientific Reports.

Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day

H. Gohlke, A. Fernie, I. A. Abreu, 2019, Plant Cell.

Mapping the helix arrangement of the reconstituted ETR1 ethylene receptor transmembrane domain by EPR spectroscopy

H. Gohlke, G. Groth, M. Drescher, 2022, RSC advances.

Advances in molecular dynamics simulations and free-energy calculations relevant for drug design

H. Gohlke, Nadine Homeyer, 2013 .

Structural, mechanistic, and physiological insights into phospholipase A-mediated membrane phospholipid degradation in Pseudomonas aeruginosa

H. Gohlke, L. Rahme, P. Dörmann, 2022, eLife.

Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts

H. Gohlke, N. Klöcker, M. Bonus, 2019, Scientific Reports.

Mechanism of fully-reversible, pH-sensitive inhibition of human glutamine synthetase by tyrosine nitration.

H. Gohlke, Nadine Homeyer, D. Häussinger, 2020, Journal of chemical theory and computation.

Predicting transmembrane helix pair configurations with knowledge‐based distance‐dependent pair potentials

H. Gohlke, Christina Wendel, 2008, Proteins.

Posttranslational Modification of the NADP-Malic Enzyme Involved in C4 Photosynthesis Modulates the Enzymatic Activity during the Day.

H. Gohlke, A. Fernie, I. A. Abreu, 2019, The Plant cell.

Recurrent Germline Variant in RAD21 Predisposes Children to Lymphoblastic Leukemia or Lymphoma

S. Fröhling, R. Jessberger, H. Gohlke, 2022, International journal of molecular sciences.

Contribution of single amino acid and codon substitutions to the production and secretion of a lipase by Bacillus subtilis

H. Gohlke, K. Jaeger, Alexander Fulton, 2017, Microbial Cell Factories.

Spectroscopic and QM/MM studies of the Cu(I) binding site of the plant ethylene receptor ETR1

H. Gohlke, G. Groth, S. DeBeer, 2022, bioRxiv.

Predicting Protein-protein Interactions with DrugScorePPI : Docking , Scoring , and in silico Alanine-scanning

José Ignacio Garzón, Dennis M. Krüger, P. Chacón, 2011 .

Complex long-distance effects of mutations that confer linezolid resistance in the large ribosomal subunit

H. Gohlke, S. Fulle, Jagmohan S Saini, 2015, Nucleic acids research.

On the Effects of Reactive Oxygen Species and Nitric Oxide on Red Blood Cell Deformability

H. Gohlke, M. Kelm, M. Feelisch, 2018, Front. Physiol..

Targeting HSP90 dimerization via the C terminus is effective in imatinib-resistant CML and lacks the heat shock response.

H. Gohlke, A. Borkhardt, F. Hansen, 2018, Blood.

Targeting spectrin redox switches to regulate the mechanoproperties of red blood cells

H. Gohlke, K. Becker, M. Cortese-Krott, 2020, Biological chemistry.

Surprising Non-Additivity of Methyl-Groups in Drug-Kinase Interaction.

G. Klebe, A. Heine, H. Gohlke, 2019, ACS chemical biology.

The human platelet antigen-1b (Pro33) variant of αIIbβ3 allosterically shifts the dynamic conformational equilibrium of this integrin toward the active state

H. Gohlke, A. Beck, J. Pereira, 2018, The Journal of Biological Chemistry.

Cell Type-Dependent Escape of Capsid Inhibitors by Simian Immunodeficiency Virus SIVcpz

H. Gohlke, D. Häussinger, T. Kurz, 2020, Journal of Virology.

The human platelet antigen-1b (Pro 33 ) variant of (cid:2) IIb (cid:3) 3 allosterically shifts the dynamic conformational equilibrium of this integrin toward the active state

H. Gohlke, A. Beck, J. Pereira, 2018 .

Single MHC‐I Expression Promotes Virus‐Induced Liver Immunopathology

H. Gohlke, A. Borkhardt, A. Pandyra, 2022, Hepatology communications.

TGR5 (GPBAR1) in the Liver

H. Gohlke, D. Häussinger, V. Keitel, 2020 .

α5β1‐integrins are sensors for tauroursodeoxycholic acid in hepatocytes

H. Gohlke, D. Häussinger, Birte Schmitz, 2013, Hepatology.

BILIARY DISEASE a 5 b 1-Integrins Are Sensors for Tauroursodeoxycholic Acid in Hepatocytes

H. Gohlke, Birte Schmitz, R. Reinehr, 2013 .

In vitro and mouse in vivo characterization of the potent free fatty acid 1 receptor agonist TUG-469

H. Gohlke, M. Roden, S. Schinner, 2013, Naunyn-Schmiedeberg's Archives of Pharmacology.

Loop 1 of APOBEC3C regulates its antiviral activity against HIV-1

H. Gohlke, D. Häussinger, Sharmistha Banerjee, 2020, bioRxiv.

The Puzzle of Metabolite Exchange and Identification of Putative Octotrico Peptide Repeat Expression Regulators in the Nascent Photosynthetic Organelles of Paulinella chromatophora

H. Gohlke, K. Stühler, G. Poschmann, 2020, bioRxiv.

Interaction of Ochratoxin A and Its Thermal Degradation Product 2′R-Ochratoxin A with Human Serum Albumin

H. Gohlke, H. Humpf, C. Gertzen, 2018, Toxins.

Met/Val129 polymorphism of the full-length human prion protein dictates distinct pathways of amyloid formation

H. Gohlke, D. Willbold, L. Gremer, 2022, The Journal of biological chemistry.

Physiological, Biochemical, and Structural Bioinformatic Analysis of the Multiple Inositol Dehydrogenases from Corynebacterium glutamicum

H. Gohlke, M. Bott, C. Mack, 2022, Microbiology spectrum.

Molecular Mechanisms of Glutamine Synthetase Mutations that Lead to Clinically Relevant Pathologies

Holger Gohlke, Nadine Homeyer, Dieter Häussinger, 2016, PLoS Comput. Biol..

Towards Restoring Catalytic Activity of Glutamine Synthetase With a Clinically Relevant Mutation

H. Gohlke, D. Häussinger, A. Schnurpfeil, 2015 .

Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts

H. Gohlke, Christopher Pfleger, T. Zimmer, 2022, Frontiers in Physiology.

1 Automated and optimally FRET-assisted structural modeling

H. Gohlke, C. Seidel, H. Sanabria, 2019 .

Multi-scale modelling of macromolecular conformational changes

H. Gohlke, A. Ahmed, A. Koller, 2009 .

MULTI-SCALE MODELING OF

H. Gohlke, Aqeel Ahmed, 2009 .

Supplementary Information

G. A. Petersson, P. Kollman, G. Scuseria, 2021 .

TopProperty: Robust Metaprediction of Transmembrane and Globular Protein Features Using Deep Neural Networks.

H. Gohlke, Daniel Mulnaes, Stephan N. Schott-Verdugo, 2021, Journal of chemical theory and computation.

TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning.

H. Gohlke, Daniel Mulnaes, Filip Koenig, 2021, Journal of chemical theory and computation.

A phospholipase B from Pseudomonas aeruginosa with activity towards endogenous phospholipids affects biofilm assembly.

H. Gohlke, L. Schmitt, A. Kedrov, 2022, Biochimica et biophysica acta. Molecular and cell biology of lipids.

Identification and Characterization of the Haloperoxidase VPO-RR from Rhodoplanes roseus by Genome Mining and Structure-Based Catalytic Site Mapping

H. Gohlke, B. Usadel, Kathryn Dumschott, 2022, Catalysts.

Structural features of FAP174, a MYCBP-1 orthologue from Chlamydomonas reinhardtii, revealed by computational and experimental analyses

H. Gohlke, J. D'Souza, E. Coutinho, 2017 .

Posttranslational modification of the NADP-malic enzyme involved in C 4 photosynthesis 2 fine-tunes the enzymatic activity during the day 3

H. Gohlke, A. Fernie, I. A. Abreu, 2019 .

Physiological, Biochemical, and Structural Bioinformatic Analysis of the Multiple Inositol Dehydrogenases from Corynebacterium glutamicum

H. Gohlke, M. Bott, C. Mack, 2022, Microbiology spectrum.

AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools.

H. Gohlke, Bastian Schepers, 2020, The Journal of chemical physics.

Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides.

H. Gohlke, L. Schreiber, U. Schwaneberg, 2022, ACS applied materials & interfaces.

JAK2 p.G571S in B-cell precursor acute lymphoblastic leukemia: a synergizing germline susceptibility

H. Gohlke, A. Borkhardt, O. Haas, 2019, Leukemia.

Enzymatic C3-Methylation of Indoles Using Methyltransferase PsmD─Crystal Structure, Catalytic Mechanism, and Preparative Applications

H. Gohlke, O. Weiergräber, B. David, 2022, ACS Catalysis.

TopEnzyme: a framework and database for structural coverage of the functional enzyme space

H. Gohlke, Karel van der Weg, 2022, bioRxiv.

Development of a First-in-Class Small-Molecule Inhibitor of the C-Terminal Hsp90 Dimerization

H. Gohlke, A. Borkhardt, Lukas Spanier, 2021, ACS central science.

Vasor: Accurate prediction of variant effects for amino acid substitutions in multidrug resistance protein 3

H. Gohlke, V. Keitel, Daniel Mulnaes, 2022, Hepatology communications.

In vitro and mouse in vivo characterization of the potent free fatty acid 1 receptor agonist TUG-469

H. Gohlke, M. Roden, S. Schinner, 2013, Naunyn-Schmiedeberg's Archives of Pharmacology.

Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions

H. Gohlke, Till El Harrar, Till El Harrar, 2022, J. Chem. Inf. Model..

Converging free energy estimates: MM‐PB(GB)SA studies on the protein–protein complex Ras–Raf

Holger Gohlke, David A. Case, D. Case, 2004, J. Comput. Chem..

Total Synthesis of the Antimycobacterial Natural Product Chlorflavonin and Analogs via a Late-Stage Ruthenium(II)-Catalyzed ortho-C(sp2)-H-Hydroxylation

H. Gohlke, K. Chibale, T. Kurz, 2022, Pharmaceuticals.

Synthesis, Biological Evaluation and Molecular Modeling of Substituted Indeno[1,2-b]indoles as Inhibitors of Human Protein Kinase CK2

H. Gohlke, J. Delcros, C. Gertzen, 2015, Pharmaceuticals.

Synthesis and nicotinic binding studies on enantiopure diazine analogues of the novel (2-chloro-5-pyridyl)-9-azabicyclo[4.2.1]non-2-ene UB-165.

H. Gohlke, T. Wegge, D. Gündisch, 2002, Journal of medicinal chemistry.

Novel 3,4-Dihydroisocoumarins Inhibit Human P-gp and BCRP in Multidrug Resistant Tumors and Demonstrate Substrate Inhibition of Yeast Pdr5

H. Gohlke, L. Schmitt, J. Pietruszka, 2019, Front. Pharmacol..

Design, Synthesis, and Biological Evaluation of Simplified Side Chain Hybrids of the Potent Actin Binding Polyketides Rhizopodin and Bistramide

H. Gohlke, F. Sasse, D. Menche, 2015, ChemMedChem.

Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity.

H. Gohlke, P. Bharatam, Chaitanya K Jaladanki, 2021, Chemical research in toxicology.

The tetrahydroxanthone-dimer phomoxanthone A is a strong inducer of apoptosis in cisplatin-resistant solid cancer cells.

H. Gohlke, P. Proksch, Marian Frank, 2019, Bioorganic & medicinal chemistry.

Histone deacetylase (HDAC) inhibitors with a novel connecting unit linker region reveal a selectivity profile for HDAC4 and HDAC5 with improved activity against chemoresistant cancer cells.

H. Gohlke, F. Hansen, K. Kuna, 2013, Journal of medicinal chemistry.

Xanthone, benzophenone and bianthrone derivatives from the hypersaline lake-derived fungus Aspergillus wentii.

H. Gohlke, P. Proksch, Wenhan Lin, 2019, Bioorganic & medicinal chemistry.

Conformations and lipophilicity profiles of some cyclic β-(1→3)- and β-(1→6)-linked oligogalactofuranosides

H. Gohlke, S. Immel, F. Lichtenthaler, 1999 .

Loading and Co-Solvent-Triggered Release of Okanin, a C4 Plant Key Enzyme Inhibitor, into/from Functional Microgels

H. Gohlke, G. Groth, A. Pich, 2023, Chemical Engineering Journal.

Chalcone-based Selective Inhibitors of a C4 Plant Key Enzyme as Novel Potential Herbicides

F. Fiorani, H. Gohlke, F. Fiorani, 2016, Scientific Reports.

Understanding the Inhibitory Effect of Highly Potent and Selective Archazolides Binding to the Vacuolar ATPase

Holger Gohlke, Dorota Latek, Slawomir Filipek, 2012, J. Chem. Inf. Model..

α-Aminoxy Oligopeptides: Synthesis, Secondary Structure, and Cytotoxicity of a New Class of Anticancer Foldamers.

H. Gohlke, F. Hansen, T. Kurz, 2016, Chemistry.

α-Aminoxy Peptoids: A Unique Peptoid Backbone with a Preference for cis-Amide Bonds.

H. Gohlke, Emanuele Ciglia, F. Hansen, 2017, Chemistry.

The Amber biomolecular simulation programs

Holger Gohlke, Ray Luo, Bing Wang, 2005, J. Comput. Chem..

Basal Histamine H4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif

Ralf C. Kling, H. Gohlke, Christopher Pfleger, 2019, Chemistry.

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations.

Holger Gohlke, Nadine Homeyer, Adrian E Roitberg, 2012, Journal of chemical theory and computation.

Rational design yields molecular insights on leaf binding of the anchor peptide Macaque Histatin

H. Gohlke, L. Schreiber, U. Schwaneberg, 2022, bioRxiv.

Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function

Holger Gohlke, Sebastian Radestock, Christopher Pfleger, 2013, J. Chem. Inf. Model..

Global and local indices for characterizing biomolecular flexibility and rigidity

Holger Gohlke, Sebastian Radestock, Christopher Pfleger, 2013, J. Comput. Chem..

Force field dependence of riboswitch dynamics.

Christian A Hanke, H. Gohlke, Christian A. Hanke, 2015, Methods in enzymology.

Running title : Force field dependence of riboswitch dynamics Force field dependence of riboswitch dynamics

Christian A Hanke, H. Gohlke, Christian A. Hanke, 2015 .

Co-culture of the fungus Fusarium tricinctum with Streptomyces lividans induces production of cryptic naphthoquinone dimers

H. Gohlke, P. Proksch, Wenhan Lin, 2019, RSC advances.

CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function

Holger Gohlke, Christopher Pfleger, Dennis M. Krüger, 2013, Nucleic Acids Res..

Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1

H. Gohlke, Christopher Pfleger, G. Groth, 2018, Scientific Reports.

Structural Rigidity and Protein Thermostability in Variants of Lipase A from Bacillus subtilis

Holger Gohlke, Karl-Erich Jaeger, Prakash Chandra Rathi, 2015, PloS one.

Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling

W. Frommer, M. Lercher, H. Gohlke, 2021, Science advances.

Discovery of new acetylcholinesterase inhibitors for Alzheimer’s disease: virtual screening and in vitro characterisation

H. Gohlke, P. Schneider, J. Pietruszka, 2021, Journal of enzyme inhibition and medicinal chemistry.

Allosteric signaling in C-linker and cyclic nucleotide-binding domain of HCN2 channels.

H. Gohlke, Christopher Pfleger, K. Benndorf, 2021, Biophysical journal.

TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction

Holger Gohlke, Daniel Mulnaes, Filip Koenig, 2021, J. Chem. Inf. Model..

Can constraint network analysis guide the identification phase of KnowVolution? A case study on improved thermostability of an endo-β-glucanase

H. Gohlke, M. Davari, U. Schwaneberg, 2020, Computational and structural biotechnology journal.

Semisynthetic Analogs of the Antibiotic Fidaxomicin—Design, Synthesis, and Biological Evaluation

H. Gohlke, K. Gademann, C. Gertzen, 2020, ACS medicinal chemistry letters.

Pathways of inter- and intrasubunit allosteric signaling in the C-linker disk and cyclic nucleotide-binding domain of HCN2 channels

H. Gohlke, Christopher Pfleger, K. Benndorf, 2020, bioRxiv.

TopModel: Template-based protein structure prediction at low sequence identity using top-down consensus and deep neural networks.

Holger Gohlke, Daniel Mulnaes, Rebecca Clemens, 2020, Journal of chemical theory and computation.

The Membrane‐Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A

Holger Gohlke, Filip Kovacic, Neha Verma, 2019, J. Comput. Chem..

Calcium-Promoted Interaction between the C2-Domain Protein EHB1 and Metal Transporter IRT1 Inhibits Arabidopsis Iron Acquisition1

H. Gohlke, P. Bauer, R. Ivanov, 2019, Plant Physiology.

Structural intermediates and directionality of the swiveling motion of Pyruvate Phosphate Dikinase

H. Gohlke, A. Minges, G. Groth, 2017, Scientific Reports.

Molecular dynamics simulations and structure-guided mutagenesis provide insight into the architecture of the catalytic core of the ectoine hydroxylase.

Holger Gohlke, Daniel Mulnaes, Erhard Bremer, 2014, Journal of molecular biology.

Binding Region of Alanopine Dehydrogenase Predicted by Unbiased Molecular Dynamics Simulations of Ligand Diffusion

Holger Gohlke, Ulrike Hergert, Tatu Meyer, 2013, J. Chem. Inf. Model..

40 Years of Research on Polybrominated Diphenyl Ethers (PBDEs)—A Historical Overview and Newest Data of a Promising Anticancer Drug

H. Gohlke, S. Wesselborg, Pablo A. Cea, 2021, Molecules.

Automated and optimally FRET-assisted structural modeling

Holger Gohlke, Mykola Dimura, Dmitro Rodnin, 2019, Nature Communications.

Aromatic N versus aromatic F: bioisosterism discovered in RNA base pairing interactions leads to a novel class of universal base analogs

H. Gohlke, J. Engels, Jelena Božilović, 2010, Nucleic acids research.

Synthesis and Properties of Fluorinated Nucleobases in DNA and RNA

H. Gohlke, J. Engels, Jelena Božilović, 2013 .

Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins

Jonathan W. Essex, Holger Gohlke, Christopher Pfleger, 2011, J. Chem. Inf. Model..

Resolving dynamics and function of transient states in single enzyme molecules

Holger Gohlke, Felix Koberling, Mykola Dimura, 2018, Nature Communications.

Structure of Aquifex aeolicus Argonaute Highlights Conformational Flexibility of the PAZ Domain as a Potential Regulator of RNA-induced Silencing Complex Function*

H. Gohlke, J. Chen, J. Piehler, 2007, Journal of Biological Chemistry.

Systematic analysis of ATG13 domain requirements for autophagy induction

Holger Gohlke, Neha Verma, Wenxian Wu, 2018, Autophagy.

C-terminal modulators of heat shock protein of 90 kDa (HSP90): State of development and modes of action.

H. Gohlke, D. Bickel, 2019, Bioorganic & medicinal chemistry.

FK506 Resistance of Saccharomyces cerevisiae Pdr5 and Candida albicans Cdr1 Involves Mutations in the Transmembrane Domains and Extracellular Loops

H. Gohlke, L. Schmitt, R. Cannon, 2018, Antimicrobial Agents and Chemotherapy.

On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation

H. Gohlke, Giulia Pagani, 2018, Scientific Reports.

Design and synthesis of novel Y-shaped barbituric acid derivatives as PPARγ activators.

Vaibhav A. Dixit, K. Kristiansen, H. Gohlke, 2016, European journal of medicinal chemistry.

Dimer-tetramer transition controls RUNX1/ETO leukemogenic activity.

Holger Gohlke, Vitali Vogel, Werner Mäntele, 2010, Blood.

Effects of novel HDAC inhibitors on urothelial carcinoma cells

H. Gohlke, W. Schulz, F. Hansen, 2018, Clinical Epigenetics.

Double-strand DNA end-binding and sliding of the toroidal CRISPR-associated protein Csn2

Holger Gohlke, Rolf Wagner, Sander H. J. Smits, 2013, Nucleic acids research.

Target flexibility: an emerging consideration in drug discovery and design.

Holger Gohlke, Garrett M Morris, Francesca Fanelli, 2008, Journal of medicinal chemistry.

Application of Rigidity Theory to the Thermostabilization of Lipase A from Bacillus subtilis

Holger Gohlke, Karl-Erich Jaeger, Prakash Chandra Rathi, 2016, PLoS Comput. Biol..

A Novel Polyester Hydrolase From the Marine Bacterium Pseudomonas aestusnigri – Structural and Functional Insights

H. Gohlke, M. Ferrer, S. Smits, 2020, Frontiers in Microbiology.

A Normal Mode-Based Geometric Simulation Approach for Exploring Biologically Relevant Conformational Transitions in Proteins

Holger Gohlke, Friedrich Rippmann, Aqeel Ahmed, 2011, J. Chem. Inf. Model..

Loop 1 of APOBEC3C regulates its antiviral activity against HIV-1.

H. Gohlke, D. Häussinger, Sharmistha Banerjee, 2020, Journal of molecular biology.

Determinants of FIV and HIV Vif sensitivity of feline APOBEC3 restriction factors

Holger Gohlke, Dieter Häussinger, Daniel Mulnaes, 2016, Retrovirology.

Evidence for a bacterial Lands cycle phospholipase A: Structural and mechanistic insights into membrane phospholipid remodeling

H. Gohlke, L. Rahme, P. Dörmann, 2021, bioRxiv.

Modulating protein-protein interactions: from structural determinants of binding to druggability prediction to application.

Holger Gohlke, Alexander Metz, Emanuele Ciglia, 2012, Current pharmaceutical design.

Resolving the Negative Potential Side (n-side) Water-accessible Proton Pathway of F-type ATP Synthase by Molecular Dynamics Simulations*

H. Gohlke, G. Groth, D. Schlieper, 2012, The Journal of Biological Chemistry.

Cumulative Submillisecond All-Atom Simulations of the Temperature-Induced Coil-to-Globule Transition of Poly(N-vinylcaprolactam) in Aqueous Solution

H. Gohlke, A. Pich, Michael Kather, 2020 .

Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis

H. Gohlke, D. Häussinger, H. Kessler, 2020, Scientific Reports.

Binding modes of thioflavin T and Congo red to the fibril structure of amyloid-β(1-42).

H. Gohlke, D. Willbold, L. Gremer, 2020, Chemical communications.

DrugScorePPI webserver: fast and accurate in silico alanine scanning for scoring protein–protein interactions

Holger Gohlke, Dennis M. Krüger, H. Gohlke, 2010, Nucleic Acids Res..

Atomic Resolution Insights into pH Shift Induced Deprotonation Events in LS-Shaped Aβ(1–42) Amyloid Fibrils

H. Gohlke, D. Willbold, L. Gremer, 2023, Journal of the American Chemical Society.

Foamy Viruses, Bet, and APOBEC3 Restriction

T. Luedde, H. Gohlke, C. Münk, 2021, Viruses.

Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM

Holger Gohlke, Nadine Homeyer, Harris Ioannidis, 2016, J. Chem. Inf. Model..

Quantitative FRET studies and integrative modeling unravel the structure and dynamics of biomolecular systems.

Holger Gohlke, Mykola Dimura, Christian A Hanke, 2016, Current opinion in structural biology.

Sequencing of FIC1, BSEP and MDR3 in a large cohort of patients with cholestasis revealed a high number of different genetic variants.

H. Gohlke, D. Häussinger, L. Schmitt, 2017, Journal of hepatology.

Constraint counting on RNA and ribosomal structures: linking flexibility and function

Holger Gohlke, Simone Fulle, H. Gohlke, 2011, J. Cheminformatics.

A toolkit and benchmark study for FRET-restrained high-precision structural modeling

Claus A M Seidel, Stanislav Kalinin, Thomas Peulen, 2012, Nature Methods.

The first archaeal PET-degrading enzyme belongs to the feruloyl-esterase family

H. Gohlke, Christopher Pfleger, R. Schmitz, 2022, bioRxiv.

Rational design and diversity-oriented synthesis of peptoid-based selective HDAC6 inhibitors.

H. Gohlke, F. Hansen, T. Kurz, 2016, Chemical communications.

Relevance of N-terminal residues for amyloid-β binding to platelet integrin αIIbβ3, integrin outside-in signaling and amyloid-β fibril formation.

H. Gohlke, L. Donner, M. Elvers, 2018, Cellular signalling.

Identification of a conserved interface of HIV-1 and FIV Vifs with Cullin 5

H. Gohlke, D. Häussinger, C. Gertzen, 2017 .

The many facets of bile acids in the physiology and pathophysiology of the human liver

H. Gohlke, D. Häussinger, E. Mayatepek, 2021, Biological chemistry.

Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations

Holger Gohlke, Nadine Homeyer, Harris Ioannidis, 2016, J. Chem. Inf. Model..

Platelets contribute to amyloid-β aggregation in cerebral vessels through integrin αIIbβ3–induced outside-in signaling and clusterin release

Holger Gohlke, Martin Schaller, Federica Rizzi, 2016, Science Signaling.

Vasor: Accurate prediction of variant effects for amino acid substitutions in MDR3

H. Gohlke, V. Keitel, Daniel Mulnaes, 2022, bioRxiv.

PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building

Holger Gohlke, Stephan Schott-Verdugo, H. Gohlke, 2019, J. Chem. Inf. Model..

Computational Analyses of the AtTPC1 (Arabidopsis Two-Pore Channel 1) Permeation Pathway

H. Gohlke, I. Dreyer, Carlos Navarro-Retamal, 2021, International journal of molecular sciences.

A MademoiseLLE domain binding platform links the key RNA transporter to endosomes

H. Gohlke, M. Feldbrügge, S. Smits, 2021, bioRxiv.

A promiscuous ancestral enzyme´s structure unveils protein variable regions of the highly diverse metallo-β-lactamase family

H. Gohlke, H. Huber, S. Smits, 2021, Communications biology.

Starting structure dependence of NMR order parameters derived from MD simulations: implications for judging force-field quality.

Harald Schwalbe, Holger Gohlke, H. Schwalbe, 2008, Biophysical journal.

Phosphorylated tyrosine 93 of hepatitis C virus nonstructural protein 5A is essential for interaction with host c-Src and efficient viral replication

H. Gohlke, S. Stindt, J. Bode, 2019, The Journal of Biological Chemistry.

Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5

H. Gohlke, B. Luisi, S. Smits, 2021, Nature Communications.

Development of a Biosensor Platform for Phenolic Compounds Using a Transition Ligand Strategy.

H. Gohlke, C. Gertzen, Jan Marienhagen, 2021, ACS synthetic biology.

Quality Matters: Extension of Clusters of Residues with Good Hydrophobic Contacts Stabilize (Hyper)Thermophilic Proteins

Holger Gohlke, Prakash Chandra Rathi, Hans Wolfgang Höffken, 2014, J. Chem. Inf. Model..

F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism

Holger Gohlke, Prasad V. Bharatam, Daniel Becker, 2021, J. Chem. Inf. Model..

Protein Flexibility in In Silico Screening

Holger Gohlke, Hannes Kopitz, H. Gohlke, 2010 .

Human RAD52 – a novel player in DNA repair in cancer and immunodeficiency

W. Klapper, H. Gohlke, A. Borkhardt, 2017, Haematologica.

Docking into knowledge-based potential fields: a comparative evaluation of DrugScore.

Gerhard Klebe, Holger Gohlke, Christoph A Sotriffer, 2002, Journal of medicinal chemistry.

Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation

H. Gohlke, K. Benndorf, A. Schweinitz, 2018, Scientific Reports.

N6-modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels

H. Gohlke, J. Kusch, M. Bonus, 2019, The Journal of Biological Chemistry.

Steering Protein-Ligand Docking with Quantitative NMR Chemical Shift Perturbations

Holger Gohlke, Domingo González-Ruiz, H. Gohlke, 2009, J. Chem. Inf. Model..

XXV International Bile Acid Meeting : Bile Acids in Health and Disease 2018

H. Gohlke, D. Häussinger, V. Keitel, 2018 .

Glutamine synthetase as a central element in hepatic glutamine and ammonia metabolism: novel aspects

H. Gohlke, D. Häussinger, B. Görg, 2021, Biological chemistry.

EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay

H. Gohlke, F. Hansen, P. Proksch, 2017, PloS one.

Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins

H. Gohlke, Bruce Morgan, Marcel Deponte, 2020, Nature Communications.

Dimerization energetics of the G‐protein coupled bile acid receptor TGR5 from all‐atom simulations

Holger Gohlke, Lucas Wäschenbach, Christoph G W Gertzen, 2019, J. Comput. Chem..

NMSim Web Server: integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins

Holger Gohlke, Aqeel Ahmed, Dennis M. Krüger, 2012, Nucleic Acids Res..

FEW: A workflow tool for free energy calculations of ligand binding

Holger Gohlke, Nadine Homeyer, H. Gohlke, 2013, J. Comput. Chem..

Bile Acids and TGR5 (Gpbar1) Signaling

H. Gohlke, D. Häussinger, V. Keitel, 2020 .

Statics of Biomacromolecules

Holger Gohlke, Simone Fulle, Christopher Pfleger, 2011 .

Structure of the Response Regulator NsrR from Streptococcus agalactiae, Which Is Involved in Lantibiotic Resistance

H. Gohlke, S. Smits, L. Schmitt, 2016, PloS one.

Structural basis of lantibiotic recognition by the nisin resistance protein from Streptococcus agalactiae

Holger Gohlke, Daniel Mulnaes, Sander H. J. Smits, 2016, Scientific Reports.

Efficient and robust analysis of biomacromolecular flexibility using ensembles of network topologies based on fuzzy noncovalent constraints.

Holger Gohlke, Christopher Pfleger, H. Gohlke, 2013, Structure.

Binding Free Energy Calculations for Lead Optimization: Assessment of Their Accuracy in an Industrial Drug Design Context.

Holger Gohlke, Nadine Homeyer, Alexander Hillisch, 2014, Journal of chemical theory and computation.

Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations

Holger Gohlke, Stefania Pfeiffer-Marek, Karl-Heinz Baringhaus, 2017, J. Chem. Inf. Model..

Structure and Function of Redox-Sensitive Superfolder Green Fluorescent Protein Variant

H. Gohlke, K. Fritz-Wolf, S. Rahlfs, 2022, Antioxidants & redox signaling.

Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions

Benjamin Breu, Katrin Silber, Holger Gohlke, 2007, J. Chem. Inf. Model..

Pseudomonas aeruginosa esterase PA2949, a bacterial homolog of the human membrane esterase ABHD6: expression, purification and crystallization

H. Gohlke, K. Jaeger, J. Granzin, 2019, Acta crystallographica. Section F, Structural biology communications.

Time-resolved structural analysis of an RNA-cleaving DNA catalyst

G. Steger, H. Gohlke, D. Riesner, 2021, Nature.

From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein-Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia

Holger Gohlke, Manuel Grez, Alexander Metz, 2013, J. Chem. Inf. Model..

Statics of the ribosomal exit tunnel: implications for cotranslational peptide folding, elongation regulation, and antibiotics binding.

Holger Gohlke, Simone Fulle, H. Gohlke, 2009, Journal of molecular biology.

Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A

Holger Gohlke, Olav Zimmermann, Ulrich Schwaneberg, 2020, J. Chem. Inf. Model..

A Membrane-proximal, C-terminal α-Helix Is Required for Plasma Membrane Localization and Function of the G Protein-coupled Receptor (GPCR) TGR5*

H. Gohlke, D. Häussinger, V. Keitel, 2013, The Journal of Biological Chemistry.

Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts

H. Gohlke, N. Klöcker, M. Bonus, 2019, Scientific reports.

Evidence for a credit-card-swipe mechanism in the human PC floppase ABCB4.

H. Gohlke, J. Stindt, S. Smits, 2021, Structure.

Calcium-Promoted Interaction between the C2-Domain Protein EHB1 and Metal Transporter IRT1 Inhibits Arabidopsis Iron Acquisition.

H. Gohlke, P. Bauer, R. Ivanov, 2019, Plant physiology.

Enzyme adaptation to habitat thermal legacy shapes the thermal plasticity of marine microbiomes

D. Daffonchio, H. Gohlke, M. Ferrer, 2023, Nature Communications.

Thermostabilizing mutations preferentially occur at structural weak spots with a high mutation ratio.

Holger Gohlke, Sebastian Radestock, H. Gohlke, 2012, Journal of biotechnology.

Fluorophore‐Labeled Cyclic Nucleotides as Potent Agonists of Cyclic Nucleotide‐Regulated Ion Channels

H. Gohlke, K. Benndorf, Marco Lelle, 2020, Chembiochem : a European journal of chemical biology.

Targeting protein-protein interactions with small molecules: challenges and perspectives for computational binding epitope detection and ligand finding.

Holger Gohlke, Domingo González-Ruiz, H. Gohlke, 2006, Current medicinal chemistry.

Substrate access mechanism in a novel membrane-bound phospholipase A of Pseudomonas aeruginosa concordant with specificity and regioselectivity

H. Gohlke, K. Jaeger, Sabahuddin Ahmad, 2021, bioRxiv.

Arg149 is involved in switching the low affinity, open state of the binding protein AfProX into its high affinity, closed state.

H. Gohlke, E. Bremer, S. Smits, 2011, Journal of molecular biology.

Change in protein flexibility upon complex formation: Analysis of Ras‐Raf using molecular dynamics and a molecular framework approach

Holger Gohlke, Leslie A Kuhn, David A Case, 2004, Proteins.

Novel Fluorescent Cyclic Nucleotide Derivatives to Study CNG and HCN Channel Function.

H. Gohlke, K. Benndorf, Marco Lelle, 2019, Biophysical journal.

Aqueous ionic liquids redistribute local enzyme stability via long-range perturbation pathways

H. Gohlke, M. Davari, U. Schwaneberg, 2021, Computational and structural biotechnology journal.

Corrigendum: Trading off stability against activity in extremophilic aldolases

Holger Gohlke, Markus Dick, Jörg Pietruszka, 2016, Scientific Reports.

VisualCNA: a GUI for interactive constraint network analysis and protein engineering for improving thermostability

Holger Gohlke, Daniel Mulnaes, Prakash Chandra Rathi, 2015, Bioinform..

HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations

Holger Gohlke, Simone Fulle, Nina Alexandra Christ, 2010, J. Chem. Inf. Model..

Analyzing the flexibility of RNA structures by constraint counting.

Holger Gohlke, Simone Fulle, H. Gohlke, 2008, Biophysical journal.

Determining RNA Flexibility by Graph Theory : Ribosomal Exit Tunnel as a Case Study

H. Gohlke, S. Fulle, S. Mohanty, 2008 .

Flexibility analysis of biomacromolecules with application to computer-aided drug design.

Holger Gohlke, Simone Fulle, H. Gohlke, 2012, Methods in molecular biology.

Resolution of Maximum Entropy Method-Derived Posterior Conformational Ensembles of a Flexible System Probed by FRET and Molecular Dynamics Simulations.

H. Gohlke, C. Seidel, K. Jaeger, 2023, Journal of chemical theory and computation.

Determinants of FIV and HIV Vif sensitivity of feline APOBEC3 restriction factors

H. Gohlke, D. Häussinger, K. Cichutek, 2016, Retrovirology.

Determinants of the Unexpected Stability of RNA Fluorobenzene Self Pairs

H. Gohlke, J. Engels, Hannes Kopitz, 2008, Chembiochem : a European journal of chemical biology.

Converging a Knowledge-Based Scoring Function: DrugScore2018

Holger Gohlke, Denis Schmidt, Christopher Pfleger, 2018, J. Chem. Inf. Model..

Time-resolved structural analysis of an RNA-cleaving DNA catalyst

G. Steger, H. Gohlke, D. Riesner, 2021, Nature.

Biophysical and pharmacokinetic characterization of a small-molecule inhibitor of RUNX1/ETO tetramerization with anti-leukemic effects

H. Gohlke, G. Groth, S. Smits, 2021, Scientific Reports.

Functional and structural characterization of interactions between opposite subunits in HCN pacemaker channels

H. Gohlke, K. Benndorf, Marco Lelle, 2020, Communications Biology.

Small-molecule inhibitors of nisin resistance protein NSR from the human pathogen Streptococcus agalactiae.

H. Stark, H. Gohlke, S. Smits, 2019, Bioorganic & medicinal chemistry.

Extension of the free energy workflow FEW towards implicit solvent/implicit membrane MM-PBSA calculations.

Holger Gohlke, Nadine Homeyer, H. Gohlke, 2015, Biochimica et biophysica acta.

Activation of Integrins by Urea in Perfused Rat Liver*

H. Gohlke, D. Häussinger, S. vom Dahl, 2010, The Journal of Biological Chemistry.

Protein engineering for feedback resistance in 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase

H. Gohlke, G. Sprenger, Natalia Trachtmann, 2022, Applied Microbiology and Biotechnology.

Functional characterization of novel or yet uncharacterized ATP7B missense variants detected in patients with clinical Wilson's disease

T. Illig, H. Gohlke, B. Skawran, 2023, Clinical genetics.

Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain

H. Gohlke, G. Groth, Stephan N. Schott-Verdugo, 2019, Scientific Reports.

Respiratory and C4-photosynthetic NAD-malic enzyme coexist in bundle sheath cells mitochondria and evolved via association of differentially adapted subunits

H. Gohlke, V. Maurino, G. Poschmann, 2021, bioRxiv.

Unsaturated fatty acids augment protein transport via the SecA:SecYEG translocon

H. Gohlke, A. Kedrov, Maryna Löwe, 2021, bioRxiv.

Influence of the solvent representation on vibrational entropy calculations: Generalized born versus distance‐dependent dielectric model

Holger Gohlke, Hannes Kopitz, Stefania Pfeiffer-Marek, 2012, J. Comput. Chem..

Modular Solid-Phase Synthesis of Teroxazoles as a Class of α-Helix Mimetics

H. Gohlke, M. Göbel, J. Bats, 2012 .

Molecular Mechanisms Underlying Medium-Chain Length Free Fatty Acid-regulated Activity of the Phospholipase PlaF from P. aeruginosa

H. Gohlke, K. Jaeger, B. Thiele, 2023, bioRxiv.

Simulating Thioﬂavin T and Congo Red Binding to the Fibril Structure of Amyloid- β (1-42)

H. Gohlke, B. Frieg, 2019 .

The architecture of the 10‐23 DNAzyme and its implications for DNA‐mediated catalysis

H. Gohlke, C. Gertzen, M. Etzkorn, 2022, The FEBS journal.

Exploiting the Link between Protein Rigidity and Thermostability for Data‐Driven Protein Engineering

H. Gohlke, S. Radestock, S. Radestock, 2008 .

Diagnostic workup of suspected hereditary cholestasis in adults: a case report

H. Gohlke, V. Keitel, A. Behrendt, 2023, Exploration of Digestive Diseases.

Integrative dynamic structural biology unveils conformers essential for the oligomerization of a large GTPase

H. Gohlke, C. Seidel, C. Herrmann, 2020, eLife.

Fluorescent analogs of peptoid-based HDAC inhibitors: Synthesis, biological activity and cellular uptake kinetics.

H. Gohlke, R. Nowotny, F. Hansen, 2019, Bioorganic & medicinal chemistry.

Combining structural and coevolution information to unveil allosteric sites

H. Gohlke, Christopher Pfleger, J. Janet, 2023, Chemical science.

LISTER: Semi-automatic metadata extraction from annotated experiment documentation in eLabFTW

H. Gohlke, F. A. Musyaffa, Kirsten Rapp, 2023, bioRxiv.

Glutamine synthetase mutations that cause glutamine deficiency: mechanistic insights from molecular dynamics simulations

H. Gohlke, Nadine Homeyer, D. Häussinger, 2014, European Journal of Medical Research.

Critical assessment of structure-based approaches to improve protein resistance in aqueous ionic liquids by enzyme-wide saturation mutagenesis

H. Gohlke, M. Davari, U. Schwaneberg, 2021, Computational and structural biotechnology journal.

Pyrazolidine‐3,5‐dione‐based inhibitors of phosphoenolpyruvate carboxylase as a new class of potential C4 plant herbicides

H. Gohlke, G. Groth, Markus Dick, 2017, FEBS letters.

α5β1‐integrins are sensors for tauroursodeoxycholic acid in hepatocytes

H. Gohlke, Birte Schmitz, R. Reinehr, 2013, Hepatology.

α5β1 integrins in hepatocytes act as receptors for bile acids with a (nor)ursodeoxycholane scaffold

H. Gohlke, D. Häussinger, M. Bonus, 2014, European Journal of Medical Research.

Novel intracellular phospholipase B from Pseudomonas aeruginosa with activity towards endogenous phospholipids affects biofilm assembly

H. Gohlke, L. Schmitt, A. Kedrov, 2021, bioRxiv.

Rational design and diversity-oriented synthesis of peptoid-based selective HDAC 6 inhibitors †

H. Gohlke, F. Hansen, T. Kurz, 2016 .

Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein-Protein Interface

Holger Gohlke, Hannes Kopitz, Alexander Metz, 2012, J. Chem. Inf. Model..

The metagenome‐derived esterase PET40 is highly promiscuous and hydrolyses polyethylene terephthalate (PET)

H. Gohlke, Christopher Pfleger, S. Smits, 2023, The FEBS journal.

Thermodynamic profile of mutual subunit control in a heteromeric receptor

Jan L. Münch, H. Gohlke, Jana Schirmeyer, 2021, Proceedings of the National Academy of Sciences.

Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function

Doris L. Klein, H. Gohlke, Christopher Pfleger, 2013, J. Chem. Inf. Model..

Protein rigidity and thermophilic adaptation

H. Gohlke, S. Radestock, 2011, Proteins.

How Tertiary Interactions Between the L2 and L3 Loops Affect the Dynamics of the Distant Ligand Binding Site in the Guanine Sensing Riboswitch

H. Gohlke, Christian A. Hanke, 2014 .

Statics of the ribosomal exit tunnel: implications for cotranslational peptide folding, elongation regulation, and antibiotics binding.

H. Gohlke, S. Fulle, 2009, Journal of Molecular Biology.

Exploiting the Link between Protein Rigidity and Thermostability for Data‐Driven Protein Engineering

H. Gohlke, S. Radestock, H. Gohlke, 2008 .

Protein Flexibility and Mobility in Structure-Based Drug Design

Aqeel Ahmed, Sina Kazemi, Holger Gohlke, 2007 .

Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations

H. Gohlke, K. Baringhaus, I. Ben-Shalom, 2017, J. Chem. Inf. Model..

Alignment-Independent Comparison of Binding Sites Based on DrugScore Potential Fields Encoded by 3D Zernike Descriptors

Holger Gohlke, Britta Nisius, H. Gohlke, 2012, J. Chem. Inf. Model..

Constraint Network Analysis : Exploiting the Link Between Protein Rigidity and Thermostability

H. Gohlke, S. Mohanty, W. Nadler, 2008 .

Determinants of the Unexpected Stability of RNA Fluorobenzene Self Pairs

H. Gohlke, J. Engels, Hannes Kopitz, 2008, ChemBioChem.

Sequencing of FIC1, BSEP and MDR3 in a large cohort of patients with cholestasis revealed a high number of different genetic variants.

H. Gohlke, D. Häussinger, L. Schmitt, 2017, Journal of hepatology.

A Membrane-proximal, C-terminal α-Helix Is Required for Plasma Membrane Localization and Function of the G Protein-coupled Receptor (GPCR) TGR5*

H. Gohlke, D. Häussinger, V. Keitel, 2013, The Journal of Biological Chemistry.

Mutational mapping of the transmembrane binding site of the G-protein coupled receptor TGR5 and binding mode prediction of TGR5 agonists.

H. Gohlke, D. Häussinger, S. Smits, 2015, European journal of medicinal chemistry.

Design and synthesis of novel Y-shaped barbituric acid derivatives as PPARγ activators.

Vaibhav A. Dixit, K. Kristiansen, H. Gohlke, 2016, European journal of medicinal chemistry.

Molecular Geometries of Furanoid ß(1→3)- and ß(1→6)-Linked Cyclogalactins

H. Gohlke, S. Immel, F. Lichtenthaler, 1998 .

Target Flexibility in RNA-Ligand Docking Modeled by Elastic Potential Grids.

Holger Gohlke, Sina Kazemi, Dennis M. Krüger, 2011, ACS medicinal chemistry letters.

AUTOIMMUNE, CHOLESTATIC AND BILIARY DISEASE a5b1-Integrins Are Sensors for Tauroursodeoxycholic Acid in Hepatocytes

H. Gohlke, Birte Schmitz, R. Reinehr, 2013 .

Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins

Ian R. Craig, H. Gohlke, J. Essex, 2011, J. Chem. Inf. Model..

Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view

H. Gohlke, P. Bauer, Janin Riedelsberger, 2019, The New phytologist.

TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality Assessment.

Holger Gohlke, Daniel Mulnaes, H. Gohlke, 2018, Journal of chemical theory and computation.

Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations

H. Gohlke, G. Gauglitz, Nadine Homeyer, 2016, Journal of Chemical Information and Modeling.

Extension of the free energy workflow FEW towards implicit solvent/implicit membrane MM-PBSA calculations.

H. Gohlke, Nadine Homeyer, 2015, Biochimica et biophysica acta.

DrugScoreRNAKnowledge-Based Scoring Function To Predict RNA-Ligand Interactions

Holger Gohlke, Patrick Pfeffer, H. Gohlke, 2007, J. Chem. Inf. Model..