about
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacologyEvaluating Force Field Performance in Thermodynamic Calculations of Cyclodextrin Host-Guest Binding: Water Models, Partial Charges, and Host Force Field Parameters.Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.Attractive Interactions between Heteroallenes and the Cucurbituril Portal.Overview of the SAMPL6 host-guest binding affinity prediction challengeStructural insights into the gating of DNA passage by the topoisomerase II DNA-gateDiscovering de novo peptide substrates for enzymes using machine learningSimulating Water Exchange to Buried Binding SitesToward Learned Chemical Perception of Force Field Typing RulesEntropic effects enable life at extreme temperaturesD3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankingsBind3P: Optimization of a Water Model Based on Host-Guest Binding DataBinding Thermodynamics of Host-Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field InitiativeProtein-ligand binding enthalpies from near-millisecond simulations: Analysis of a preorganization paradoxAntitumor Activity of 1,18-Octadecanedioic Acid-Paclitaxel Complexed with Human Serum AlbuminData-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones ParametersD3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energiesThe SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations
P50
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P50
description
onderzoeker
@nl
researcher ORCID ID = 0000-0002-3375-1738
@en
name
Michael K Gilson
@ast
Michael K Gilson
@en
Michael K Gilson
@nl
type
label
Michael K Gilson
@ast
Michael K Gilson
@en
Michael K Gilson
@nl
prefLabel
Michael K Gilson
@ast
Michael K Gilson
@en
Michael K Gilson
@nl
P106
P31
P496
0000-0002-3375-1738