about
Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy CalculationsConstraint Network Analysis (CNA): a Python software package for efficiently linking biomacromolecular structure, flexibility, (thermo-)stability, and function.DrugScoreRNA--knowledge-based scoring function to predict RNA-ligand interactions.Pocket-space maps to identify novel binding-site conformations in proteins.Hot spots and transient pockets: predicting the determinants of small-molecule binding to a protein-protein interface.From determinants of RUNX1/ETO tetramerization to small-molecule protein-protein interaction inhibitors targeting acute myeloid leukemia.EDTA aggregates induce SYPRO orange-based fluorescence in thermal shift assay.Design, Multicomponent Synthesis, and Anticancer Activity of a Focused Histone Deacetylase (HDAC) Inhibitor Library with Peptoid-Based Cap Groups.Ligand-mediated and tertiary interactions cooperatively stabilize the P1 region in the guanine-sensing riboswitch.Alkoxyurea-Based Histone Deacetylase Inhibitors Increase Cisplatin Potency in Chemoresistant Cancer Cell Lines.Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations.Understanding the inhibitory effect of highly potent and selective archazolides binding to the vacuolar ATPase.Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza A/M2TM.On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase.Quality matters: extension of clusters of residues with good hydrophobic contacts stabilize (hyper)thermophilic proteins.Steering protein-ligand docking with quantitative NMR chemical shift perturbations.Chlorflavonin Targets Acetohydroxyacid Synthase Catalytic Subunit IlvB1 for Synergistic Killing of Mycobacterium tuberculosis.Binding region of alanopine dehydrogenase predicted by unbiased molecular dynamics simulations of ligand diffusion.Consensus adaptation of fields for molecular comparison (AFMoC) models incorporate ligand and receptor conformational variability into tailor-made scoring functions.Alignment-independent comparison of binding sites based on DrugScore potential fields encoded by 3D Zernike descriptors.Systematic analysis of ATG13 domain requirements for autophagy induction.Ensemble- and Rigidity Theory-Based Perturbation Approach To Analyze Dynamic Allostery.Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site.α-Aminoxy Peptoids: A Unique Peptoid Backbone with a Preference for cis-Amide Bonds.How good are state-of-the-art docking tools in predicting ligand binding modes in protein-protein interfaces?A normal mode-based geometric simulation approach for exploring biologically relevant conformational transitions in proteins.HIV-1 TAR RNA spontaneously undergoes relevant apo-to-holo conformational transitions in molecular dynamics and constrained geometrical simulations.On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation.Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1.TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality AssessmentHydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensationTargeting HSP90 dimerization via the C terminus is effective in imatinib-resistant CML and lacks the heat shock responseEffects of novel HDAC inhibitors on urothelial carcinoma cells.Resolving dynamics and function of transient states in single enzyme moleculesConverging a Knowledge-Based Scoring Function: DrugScore2018Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of viewN 6-modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channelsThe Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase ASurprising Non-Additivity of Methyl Groups in Drug-Kinase InteractionSynthesis of Peptoid-Based Class I-Selective Histone Deacetylase Inhibitors with Chemosensitizing Properties
P50
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P50
description
computer scientist
@en
informaticus
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name
Holger Gohlke
@ast
Holger Gohlke
@en
Holger Gohlke
@es
Holger Gohlke
@nl
type
label
Holger Gohlke
@ast
Holger Gohlke
@en
Holger Gohlke
@es
Holger Gohlke
@nl
prefLabel
Holger Gohlke
@ast
Holger Gohlke
@en
Holger Gohlke
@es
Holger Gohlke
@nl
P1960
swrYF3MAAAAJ
P21
P31
P496
0000-0001-8613-1447