Nadine Homeyer

发表

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

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

AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine

Anselm H. C. Horn, Nadine Homeyer, H. Lanig, 2006, Journal of molecular modeling.

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

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

Effect of HPr phosphorylation on structure, dynamics, and interactions in the course of transcriptional control

Nadine Homeyer, H. Sticht, G. Ullmann, 2007, Journal of molecular modeling.

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

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

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

H. Gohlke, Nadine Homeyer, 2013 .

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.

Cyclin-dependent kinase 12, a novel drug target for visceral leishmaniasis

Michael D. Urbaniak, David W. Gray, G. Drewes, 2018, Nature.

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.

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

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

Conformational switch upon phosphorylation: human CDK inhibitor p19INK4d between the native and partially folded state.

Nadine Homeyer, C. Löw, H. Sticht, 2009, ACS chemical biology.

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.

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..

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..

Cyclin-dependent kinase 12 is a drug target for visceral leishmaniasis

Michael D. Urbaniak, G. Drewes, Markus Boesche, 2018, Nature.

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

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

Effects of histidine protonation and phosphorylation on histidine-containing phosphocarrier protein structure, dynamics, and physicochemical properties.

Nadine Homeyer, H. Sticht, G. Ullmann, 2007, Biochemistry.

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.

Design and Synthesis of Covalent Inhibitors of FabA

David W. Gray, I. Gilbert, Nadine Homeyer, 2023, ACS omega.

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.

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.

A platform for target prediction of phenotypic screening hit molecules

Bernardo Ochoa-Montaño, Kathrin Heikamp, Tom L Blundell, 2019, Journal of molecular graphics & modelling.

Author Correction: Cyclin-dependent kinase 12 is a drug target for visceral leishmaniasis

Michael D. Urbaniak, David W. Gray, G. Drewes, 2023, Nature.

Cyclin-dependent kinase 12, a novel drug target for visceral leishmaniasis

Michael D. Urbaniak, David W. Gray, G. Drewes, 2018, Nature.

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.