C. Tautermann

发表

Predicting catalysis: understanding ammonia synthesis from first-principles calculations.

H. Jónsson, J. Nørskov, T. Bligaard, 2006, The journal of physical chemistry. B.

Impact, determination and prediction of drug-receptor residence times for GPCRs.

C. Tautermann, 2016, Current opinion in pharmacology.

Current and Future Challenges in Modern Drug Discovery.

C. Tautermann, 2020, Methods in molecular biology.

What can we learn from molecular dynamics simulations for GPCR drug design?

Christofer S. Tautermann, Jan M. Kriegl, Daniel Seeliger, 2014, Computational and structural biotechnology journal.

The use of G-protein coupled receptor models in lead optimization.

Christofer S Tautermann, C. Tautermann, 2011, Future medicinal chemistry.

Revisiting automated G-protein coupled receptor modeling: the benefit of additional template structures for a neurokinin-1 receptor model.

Andreas Hildebrandt, Christofer S. Tautermann, Benny Kneissl, 2009, Journal of medicinal chemistry.

Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method.

C. Tautermann, C. Senanayake, K. Fandrick, 2017, The Journal of organic chemistry.

Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: tunneling in the reaction N + H --> NH on Ru(0001).

D. Clary, C. Tautermann, 2006, Physical chemistry chemical physics : PCCP.

Use of 5-hydroxy-4H-benzo[1,4]oxazin-3-ones as beta2-adrenoceptor agonists.

A. Schnapp, I. Konetzki, C. Tautermann, 2009, Bioorganic & medicinal chemistry letters.

Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.

T. Fox, C. Tautermann, Chris-Kriton Skylaris, 2016, Journal of chemical theory and computation.

Second M3 muscarinic receptor binding site contributes to bronchoprotection by tiotropium

C. Tautermann, Daniel Seeliger, R. Gosens, 2019, British journal of pharmacology.

Large‐scale DFT calculations in implicit solvent—A case study on the T4 lysozyme L99A/M102Q protein

T. Fox, C. Tautermann, Chris-Kriton Skylaris, 2013 .

The ground state tunneling splitting of the 2-pyridone · 2-hydroxypyridine dimer

C. Tautermann, K. Liedl, A. Voegele, 2003 .

Enhancing Drug Residence Time by Shielding of Intra-Protein Hydrogen Bonds: A Case Study on CCR2 Antagonists.

C. Tautermann, A. Magarkar, Daniel Seeliger, 2019, ACS medicinal chemistry letters.

Late‐Stage Functionalization of Drug‐Like Molecules Using Diversinates

C. Tautermann, M. Haile, C. Kuttruff, 2018, ChemMedChem.

Rodent selectivity of piperidine-4-yl-1H-indoles, a series of CC chemokine receptor-3 (CCR3) antagonists: insights from a receptor model.

Jan M. Kriegl, C. Tautermann, P. Seither, 2015, Bioorganic & medicinal chemistry letters.

Reliably assessing the electronic structure of cytochrome P450 on today’s classical computers and tomorrow’s quantum computers

Joonho Lee, R. Babbush, C. Gidney, 2022, Proceedings of the National Academy of Sciences of the United States of America.

Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scope

Alexander Weber, A. Pautsch, C. Tautermann, 2020, Journal of Computer-Aided Molecular Design.

Reactions of HOBr + HCl + nH 2O and HOBr + HBr + nH 2O

C. Tautermann, K. Liedl, T. Loerting, 2003 .

Drug design on quantum computers

R. Santagati, R. Babbush, A. Aspuru‐Guzik, 2023, 2301.04114.

An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4.

D. Clary, C. Tautermann, S. Remmert, 2009, The Journal of chemical physics.

GPCR structures in drug design, emerging opportunities with new structures.

Christofer S Tautermann, C. Tautermann, 2014, Bioorganic & medicinal chemistry letters.

Heteroaromatic π-Stacking Energy Landscapes

Klaus R. Liedl, Christofer S. Tautermann, Thomas Fox, 2014, J. Chem. Inf. Model..

Modeling anhydrous and aqua copper(II) amino acid complexes: a new molecular mechanics force field parametrization based on quantum chemical studies and experimental crystal data.

C. Tautermann, K. Liedl, T. Loerting, 2003, Inorganic chemistry.

Understanding the Mechanism of Long Duration of Action of Tiotropium: Insight into Its Interaction with the Human M3 Receptor.

P. Casarosa, C. Tautermann, F. Gantner, 2009, ATS 2009.

On the Surprising Kinetic Stability of Carbonic Acid (H2CO3)

C. Tautermann, K. Liedl, A. Hallbrucker, 2000 .

Postprandial lipaemia induces an acute decrease of insulin sensitivity in healthy men independently of plasma NEFA levels

C. Tautermann, C. Ciardi, J. Patsch, 2006, Diabetologia.

Engineering Salt Bridge Networks between Transmembrane Helices Confers Thermostability in G-Protein-Coupled Receptors.

N. Vaidehi, C. Tautermann, G. Schnapp, 2018, Journal of chemical theory and computation.

Crystal Structure of CC Chemokine Receptor 2A in Complex with an Orthosteric Antagonist Provides Insights for the Design of Selective Antagonists.

R. Cheng, A. Pautsch, C. Tautermann, 2019, Structure.

Towards the experimental decomposition rate of carbonic acid (H2CO3) in aqueous solution.

C. Tautermann, K. Liedl, A. Hallbrucker, 2002, Chemistry.

About the stability of sulfurous acid (H2SO3) and its dimer.

C. Tautermann, K. Liedl, A. Hallbrucker, 2002, Chemistry.

About the kinetic feasibility of the Lipscomb mechanism in human carbonic anhydrase II

C. Tautermann, K. Liedl, A. Voegele, 2003 .

Influence of backbone conformations of human carbonic anhydrase II on carbon dioxide hydration: hydration pathways and binding of bicarbonate.

Hannes H. Loeffler, C. Tautermann, K. Liedl, 2003, Journal of the American Chemical Society.

BIreactive: Expanding the Scope of Reactivity Predictions to Propynamides

Alexander Weber, C. Tautermann, M. Hermann, 2023, Pharmaceuticals.

Discovery of a Novel Potent and Selective HSD17B13 Inhibitor, BI-3231, a Well-Characterized Chemical Probe Available for Open Science

T. Fox, C. Tautermann, C. Hoenke, 2023, Journal of medicinal chemistry.

Multiple Binding Sites Contribute to the Mechanism of Mixed Agonistic and Positive Allosteric Modulators of the Cannabinoid CB1 Receptor.

Noureldin Saleh, Christofer S Tautermann, Esther Schmidt, 2018, Angewandte Chemie.

Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns.

Chris-Kriton Skylaris, Christofer S Tautermann, T. Fox, 2015, Chemical Society Reviews.

Efficient quantum computation of molecular forces and other energy gradients

Joonho Lee, R. Santagati, D. Berry, 2021, Physical Review Research.

G-protein-coupled receptor-focused drug discovery using a target class platform approach.

C. Tautermann, Michael Wolff, R. Heilker, 2009, Drug discovery today.

Double hydrogen tunneling revisited: the breakdown of experimental tunneling criteria.

C. Tautermann, K. Liedl, A. Voegele, 2004, The Journal of chemical physics.

Modeling the heterogeneous reaction probability for chlorine nitrate hydrolysis on ice

M. Molina, L. Molina, C. Tautermann, 2006 .

Economical and Accurate Protocol for Calculating Hydrogen-Bond-Acceptor Strengths

Timothy Clark, Christofer S. Tautermann, Ahmed El Kerdawy, 2013, J. Chem. Inf. Model..

The thermodesorption mechanism of ammonia from Ru(0001)

D. Clary, C. Tautermann, B. Wellenzohn, 2006 .

On the formation of the sulfonate ion from hydrated sulfur dioxide

C. Tautermann, K. Liedl, T. Loerting, 2004 .

Identifying Functional Hotspot Residues for Biased Ligand Design in G-Protein-Coupled Receptors

N. Vaidehi, P. Casarosa, C. Tautermann, 2018, Molecular Pharmacology.

Molecular basis for the long duration of action and kinetic selectivity of tiotropium for the muscarinic M3 receptor.

P. Casarosa, C. Tautermann, F. Gantner, 2013, Journal of medicinal chemistry.

Efficient quantum computation of molecular forces and other energy gradients

Joonho Lee, R. Santagati, D. Berry, 2021, Physical Review Research.

An accurate semiclassical method to predict ground-state tunneling splittings

C. Tautermann, K. Liedl, T. Loerting, 2002 .

Toward elimination of discrepancies between theory and experiment: The gas-phase reaction of N2O5 with H2O

C. Tautermann, K. Liedl, T. Loerting, 2003 .

Allosteric Activation of Striatal-Enriched Protein Tyrosine Phosphatase (STEP, PTPN5) by a Fragment-like Molecule.

N. Vaidehi, C. Tautermann, S. Hobson, 2018, Journal of medicinal chemistry.

Computational Method To Identify Druggable Binding Sites That Target Protein-Protein Interactions

Hubert Li, Christofer S. Tautermann, Daniel Seeliger, 2014, J. Chem. Inf. Model..

Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

Jonathan W Essex, Chris-Kriton Skylaris, Christofer S Tautermann, 2013, The journal of physical chemistry. B.

Protein-ligand free energies of binding from full-protein DFT calculations: convergence and choice of exchange-correlation functional.

T. Fox, C. Tautermann, Chris-Kriton Skylaris, 2021, Physical chemistry chemical physics : PCCP.

The ground-state tunneling splitting of various carboxylic acid dimers.

C. Tautermann, K. Liedl, A. Voegele, 2004, The Journal of chemical physics.

Extended method for adiabatic mode reordering

Klaus R. Liedl, Christofer S. Tautermann, Peter Kaps, 2003, J. Comput. Chem..

Dispersion dominated halogen-π interactions: energies and locations of minima.

Klaus R Liedl, Hannes G. Wallnoefer, Christofer S Tautermann, 2010, Physical chemistry chemical physics : PCCP.

The optimal tunneling path for the proton transfer in malonaldehyde

C. Tautermann, K. Liedl, T. Loerting, 2002 .

Rates of the reaction C2 H3 +H2 →C2H4+H

C. Tautermann, B. Wellenzohn, David C. Clary †, 2006 .

Sulfurous acid (H2SO3) on Io

C. Tautermann, K. Liedl, A. Hallbrucker, 2004 .

Sulfurous acid (H 2SO 3) on Io

C. Tautermann, K. Liedl, A. Hallbrucker, 2004 .

Developing Chemical Genetic Approaches to Explore G Protein-Coupled Receptor Function: Validation of the Use of a Receptor Activated Solely by Synthetic Ligand (RASSL)

G. Milligan, A. Tobin, M. Lohse, 2011, Molecular Pharmacology.

BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity

Alexander Weber, Ferruccio Palazzesi, Marc A Grundl, 2020, J. Chem. Inf. Model..

A Fast Ab Initio Predictor Tool for Covalent Reactivity Estimation of Acrylamides

Ferruccio Palazzesi, Marc A Grundl, Alexander Pautsch, 2019, J. Chem. Inf. Model..

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

Reactions of HOCl + HCl + nH2O and HOCl + HBr + nH2O

C. Tautermann, K. Liedl, T. Loerting, 2002 .

GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1–2 September 2014

Gebhard F. X. Schertler, Christofer S. Tautermann, Philip C. Biggin, 2015, Naunyn-Schmiedeberg's Archives of Pharmacology.

Editorial overview: New technologies: GPCR drug design and function-exploiting the current (of) structures.

David E. Gloriam, Christofer S Tautermann, David E Gloriam, 2016, Current opinion in pharmacology.

A "Stepping Stone" Approach for Obtaining Quantum Free Energies of Hydration.

Christopher J. Woods, T. Fox, C. Tautermann, 2015, The journal of physical chemistry. B.

The Implication of the First Agonist Bound Activated GPCR X-ray Structure on GPCR in Silico Modeling.

Alexander Pautsch, Christofer S Tautermann, A. Pautsch, 2011, ACS medicinal chemistry letters.

DFT calculations on entire proteins for free energies of binding : application to a model polar binding site

T. Fox, C. Tautermann, J. Dziedzic, 2014 .

GPCR Homology Model Generation for Lead Optimization.

Christofer S Tautermann, C. Tautermann, 2018, Methods in molecular biology.

Towards holistic Compound Quality Scores (CQS): Extending ligand efficiency indices with compound pharmacokinetic (PK) characteristics.

C. Tautermann, J. M. Borghardt, Roland Pfau, 2023, Drug discovery today.

Extending ligand efficacy indices with compound pharmacokinetic characteristics towards holistic Compound Quality Scores

C. Tautermann, J. M. Borghardt, Roland Pfau, 2023, bioRxiv.

Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling

Klaus R. Liedl, Christofer S. Tautermann, Sandra Handschuh, 2009, J. Chem. Inf. Model..

String Kernels and High-Quality Data Set for Improved Prediction of Kinked Helices in α-Helical Membrane Proteins

Sabine C. Mueller, Andreas Hildebrandt, Christofer S. Tautermann, 2011, J. Chem. Inf. Model..

CRYSTAL STRUCTURE OF CCR2A IN COMPLEX WITH MK-0812

A. Pautsch, C. Tautermann, Anna-Katharina Apel, 2019 .

GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1–2 September 2014

T. Ceska, P. Biggin, M. Bodkin, 2015, Naunyn-Schmiedeberg's Archives of Pharmacology.

GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society)

P. Biggin, P. Sexton, C. Tautermann, 2018 .

Reaction rates of all hydrogenation steps in ammonia synthesis over a Ru(0001) surface

D. Clary, C. Tautermann, Y. K. Sturdy, 2006 .

The importance of tunneling in the first hydrogenation step in ammonia synthesis over a Ru(0001) surface.

D. Clary, C. Tautermann, 2005, The Journal of chemical physics.

Ligand‐Based Virtual Screening

Bernd Wellenzohn, Christofer S. Tautermann, Herbert Koeppen, 2011 .

GPCR Homology Model Generation for Lead Optimization.

C. Tautermann, 2018, Methods in molecular biology.

Fault-tolerant quantum algorithm for symmetry-adapted perturbation theory

R. Santagati, Michael Streif, C. Tautermann, 2023, 2305.07009.

Structural basis of the mechanism and inhibition of a human ceramide synthase

A. Pautsch, C. Tautermann, E. Carpenter, 2023, bioRxiv.

GPCR-target-class-directed platform approach : establishment of GPCR-specific biological assay panels and creation of computational chemistry methods for finding and optimizing small molecules modulating the activity of GPCRs . G-protein-coupled receptor-focused drug discovery using a target class p

Christofer S. Tautermann, Michael Bieler, Ralf Heilker, 2009 .

Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions.

T. Fox, C. Tautermann, Chris-Kriton Skylaris, 2017, Journal of chemical theory and computation.

Target based virtual screening by docking into automatically generated GPCR models.

Christofer S Tautermann, C. Tautermann, 2012, Methods in molecular biology.

What can we learn from molecular dynamics simulations for GPCR drug design?

Jan M. Kriegl, C. Tautermann, Daniel Seeliger, 2014, Computational and structural biotechnology journal.

Dispersion dominated halogen-π interactions: energies and locations of minima.

Hannes G. Wallnoefer, T. Fox, C. Tautermann, 2010, Physical chemistry chemical physics : PCCP.