Holger Gohlke
Orcid: 0000-0001-8613-1447
According to our database1,
Holger Gohlke
authored at least 47 papers
between 2004 and 2023.
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Bibliography
2023
LISTER: Semiautomatic Metadata Extraction from Annotated Experiment Documentation in eLabFTW.
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
2021
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
2020
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
2019
PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein-Lipid-Bilayer System Building.
J. Chem. Inf. Model., 2019
J. Chem. Inf. Model., 2019
2017
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
2016
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
2015
VisualCNA: a GUI for interactive constraint network analysis and protein engineering for improving thermostability.
Bioinform., 2015
2014
Quality Matters: Extension of Clusters of Residues with Good Hydrophobic Contacts Stabilize (Hyper)Thermophilic Proteins.
J. Chem. Inf. Model., 2014
2013
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
J. Comput. Chem., 2013
J. Comput. Chem., 2013
2012
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
2011
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
J. Cheminformatics, 2011
Constraint counting on RNA and ribosomal structures: linking flexibility and function.
J. Cheminformatics, 2011
2010
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
2009
J. Chem. Inf. Model., 2009
2007
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
2005
2004
Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf.
J. Comput. Chem., 2004