Holger Gohlke

Orcid: 0000-0001-8613-1447

According to our database1, Holger Gohlke authored at least 47 papers between 2004 and 2023.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.



In proceedings 
PhD thesis 


On csauthors.net:


LISTER: Semiautomatic Metadata Extraction from Annotated Experiment Documentation in eLabFTW.
J. Chem. Inf. Model., October, 2023

J. Chem. Inf. Model., October, 2023

TopEnzyme: a framework and database for structural coverage of the functional enzyme space.
Bioinform., March, 2023

Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions.
J. Chem. Inf. Model., 2023

Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones.
J. Chem. Inf. Model., 2021

TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction.
J. Chem. Inf. Model., 2021

F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism.
J. Chem. Inf. Model., 2021

Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase A of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity.
J. Chem. Inf. Model., 2021

Systematically Scrutinizing the Impact of Substitution Sites on Thermostability and Detergent Tolerance for Bacillus subtilis Lipase A.
J. Chem. Inf. Model., 2020

Dimerization energetics of the G-protein coupled bile acid receptor TGR5 from all-atom simulations.
J. Comput. Chem., 2020

The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A.
J. Comput. Chem., 2020

PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building.
J. Chem. Inf. Model., 2019

Converging a Knowledge-Based Scoring Function: DrugScore2018.
J. Chem. Inf. Model., 2019

Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site.
J. Chem. Inf. Model., November, 2017

Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations.
J. Chem. Inf. Model., 2017

Application of Rigidity Theory to the Thermostabilization of Lipase A from <i>Bacillus subtilis</i>.
PLoS Comput. Biol., 2016

Molecular Mechanisms of Glutamine Synthetase Mutations that Lead to Clinically Relevant Pathologies.
PLoS Comput. Biol., 2016

Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM.
J. Chem. Inf. Model., 2016

Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy Calculations.
J. Chem. Inf. Model., 2016

VisualCNA: a GUI for interactive constraint network analysis and protein engineering for improving thermostability.
Bioinform., 2015

Quality Matters: Extension of Clusters of Residues with Good Hydrophobic Contacts Stabilize (Hyper)Thermophilic Proteins.
J. Chem. Inf. Model., 2014

CNA web server: rigidity theory-based thermal unfolding simulations of proteins for linking structure, (thermo-)stability, and function.
Nucleic Acids Res., 2013

Constraint Network Analysis (CNA): A Python Software Package for Efficiently Linking Biomacromolecular Structure, Flexibility, (Thermo-)Stability, and Function.
J. Chem. Inf. Model., 2013

From Determinants of RUNX1/ETO Tetramerization to Small-Molecule Protein-Protein Interaction Inhibitors Targeting Acute Myeloid Leukemia.
J. Chem. Inf. Model., 2013

Binding Region of Alanopine Dehydrogenase Predicted by Unbiased Molecular Dynamics Simulations of Ligand Diffusion.
J. Chem. Inf. Model., 2013

Global and local indices for characterizing biomolecular flexibility and rigidity.
J. Comput. Chem., 2013

FEW: A workflow tool for free energy calculations of ligand binding.
J. Comput. Chem., 2013

NMSim Web Server: integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins.
Nucleic Acids Res., 2012

Alignment-Independent Comparison of Binding Sites Based on DrugScore Potential Fields Encoded by 3D Zernike Descriptors.
J. Chem. Inf. Model., 2012

Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein-Protein Interface.
J. Chem. Inf. Model., 2012

How Good Are State-of-the-Art Docking Tools in Predicting Ligand Binding Modes in Protein-Protein Interfaces?
J. Chem. Inf. Model., 2012

Understanding the Inhibitory Effect of Highly Potent and Selective Archazolides Binding to the Vacuolar ATPase.
J. Chem. Inf. Model., 2012

Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors.
J. Cheminformatics, 2012

Influence of the solvent representation on vibrational entropy calculations: Generalized born versus distance-dependent dielectric model.
J. Comput. Chem., 2012

Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins.
J. Chem. Inf. Model., 2011

A Normal Mode-Based Geometric Simulation Approach for Exploring Biologically Relevant Conformational Transitions in Proteins.
J. Chem. Inf. Model., 2011

Predicting protein-protein interactions with DrugScore<sup>PPI</sup>: fully-flexible docking, scoring, and in silico alanine-scanning.
J. Cheminformatics, 2011

Towards targeting protein-protein interfaces with small molecules.
J. Cheminformatics, 2011

Constraint counting on RNA and ribosomal structures: linking flexibility and function.
J. Cheminformatics, 2011

DrugScore<sup>PPI</sup> webserver: fast and accurate <i>in silico</i> alanine scanning for scoring protein-protein interactions.
Nucleic Acids Res., 2010

HIV-1 TAR RNA Spontaneously Undergoes Relevant Apo-to-Holo Conformational Transitions in Molecular Dynamics and Constrained Geometrical Simulations.
J. Chem. Inf. Model., 2010

DrugScorePPI for scoring protein-protein interactions: improving a knowledge-based scoring function by atomtype-based QSAR.
J. Cheminformatics, 2010

Steering Protein-Ligand Docking with Quantitative NMR Chemical Shift Perturbations.
J. Chem. Inf. Model., 2009

DrugScore<sup>RNA</sup>Knowledge-Based Scoring Function To Predict RNA-Ligand Interactions.
J. Chem. Inf. Model., 2007

Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions.
J. Chem. Inf. Model., 2007

The Amber biomolecular simulation programs.
J. Comput. Chem., 2005

Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.
J. Comput. Chem., 2004