List of works - Nadine Homeyer

A platform for target prediction of phenotypic screening hit molecules

scientific article published on 24 October 2019

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

scientific article published on 21 October 2005

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

scientific article

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

scientific article published on 24 June 2014

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

scientific article published on 21 July 2015

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

scientific article

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

scientific article published in Nature

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

scientific article published in November 2013

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

article

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

scientific article

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

scientific article published on 23 October 2014

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

scientific article published on January 3, 2013

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

scientific article published on 10 January 2012

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

scientific article

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

scientific article

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

scientific article published on 16 August 2012

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

scientific article published on 17 June 2020

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

scientific article published on 2 February 2016

List of works by Nadine Homeyer

A platform for target prediction of phenotypic screening hit molecules

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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