about
Applying Molecular Dynamics Simulations to Identify Rarely Sampled Ligand-bound Conformational States of Undecaprenyl Pyrophosphate Synthase, an Antibacterial TargetA multidimensional strategy to detect polypharmacological targets in the absence of structural and sequence homologyNovel naphthalene-based inhibitors of Trypanosoma brucei RNA editing ligase 1AutoClickChem: click chemistry in silicoComparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitorEmerging Computational Methods for the Rational Discovery of Allosteric Drugs.Potential drug-like inhibitors of Group 1 influenza neuraminidase identified through computer-aided drug design.CrystalDock: a novel approach to fragment-based drug design.POVME: an algorithm for measuring binding-pocket volumes.WebChem Viewer: a tool for the easy dissemination of chemical and structural data sets.AutoGrow: a novel algorithm for protein inhibitor designComputational approaches to mapping allosteric pathways.Molecular dynamics simulations and drug discoveryPOVME 2.0: An Enhanced Tool for Determining Pocket Shape and Volume CharacteristicsMachine-learning techniques applied to antibacterial drug discoveryA virtual screening approach for identifying plants with anti H5N1 neuraminidase activity.Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design.LipidWrapper: an algorithm for generating large-scale membrane models of arbitrary geometryThe molecular dynamics of Trypanosoma brucei UDP-galactose 4'-epimerase: a drug target for African sleeping sicknessNeural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands.Celastrol inhibits Plasmodium falciparum enoyl-acyl carrier protein reductase.Microsecond Molecular Dynamics Simulations of Influenza Neuraminidase Suggest a Mechanism for the Increased Virulence of Stalk-Deletion Mutants.Weighted Implementation of Suboptimal Paths (WISP): An Optimized Algorithm and Tool for Dynamical Network Analysis.Tryptophan contributions to the empirical free-energy profile in gramicidin A/M heterodimer channels.Pyrite: A blender plugin for visualizing molecular dynamics simulations using industry-standard rendering techniques.Documenting and harnessing the biological potential of molecules in Distributed Drug Discovery (D3) virtual catalogs.A Computational Assay that Explores the Hemagglutinin/Neuraminidase Functional Balance Reveals the Neuraminidase Secondary Site as a Novel Anti-Influenza TargetGypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screeningMesoscale All-Atom Influenza Virus Simulations Suggest New Substrate Binding MechanismPCAViz: An Open-Source Python/JavaScript Toolkit for Visualizing Molecular Dynamics Simulations in the Web BrowserProteinVR: Web-based molecular visualization in virtual realityCapturing the Mechanism Underlying TOP mRNA Binding to LARP1BlendMol: advanced macromolecular visualization in Blender
P50
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Jacob D Durrant
@ast
Jacob D Durrant
@en
Jacob D Durrant
@es
Jacob D Durrant
@sl
type
label
Jacob D Durrant
@ast
Jacob D Durrant
@en
Jacob D Durrant
@es
Jacob D Durrant
@sl
altLabel
Jacob D Durrant
@en
Jacob Devin Durrant
@en
prefLabel
Jacob D Durrant
@ast
Jacob D Durrant
@en
Jacob D Durrant
@es
Jacob D Durrant
@sl
P106
P21
P2456
P31
P496
0000-0002-5808-4097