Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
about
Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP)Current status and future prospects for enabling chemistry technology in the drug discovery processA Multi-scale Computational Platform to Mechanistically Assess the Effect of Genetic Variation on Drug Responses in Human Erythrocyte MetabolismCharacterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor DesignPredictions of Ligand Selectivity from Absolute Binding Free Energy CalculationsAsynchronous Replica Exchange Software for Grid and Heterogeneous ComputingBeyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1.Experimental conformational energy maps of proteins and peptides.Blowing a breath of fresh share on data.Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints.How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density PartitioningBinding Energy Distribution Analysis Method: Hamiltonian Replica Exchange with Torsional Flattening for Binding Mode Prediction and Binding Free Energy EstimationFree Energy-Based Virtual Screening and Optimization of RNase H Inhibitors of HIV-1 Reverse Transcriptase.Computer-aided drug discovery research at a global contract research organization.Antibodyomics: bioinformatics technologies for understanding B-cell immunity to HIV-1.Efficient gaussian density formulation of volume and surface areas of macromolecules on graphical processing units.Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins.Accurate calculation of the absolute free energy of binding for drug molecules.VR-SCOSMO: A smooth conductor-like screening model with charge-dependent radii for modeling chemical reactionsPutative histidine kinase inhibitors with antibacterial effect against multi-drug resistant clinical isolates identified by in vitro and in silico screens.Unexpected involvement of staple leads to redesign of selective bicyclic peptide inhibitor of Grb7.Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations.Simulation-Based Approaches for Determining Membrane Permeability of Small CompoundsRapid and Reliable Binding Affinity Prediction of Bromodomain Inhibitors: A Computational Study.Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations.Binding free energy calculations on E-selectin complexes with sLex oligosaccharide analogs.Estimating glycosaminoglycan-protein interaction affinity: water dominates the specific antithrombin-heparin interaction.In silico tools used for compound selection during target-based drug discovery and development.Computer-aided drug discovery.The length but not the sequence of peptide linker modules exerts the primary influence on the conformations of protein domains in cellulosome multi-enzyme complexes.Fragment optimization for GPCRs by molecular dynamics free energy calculations: Probing druggable subpockets of the A 2A adenosine receptor binding site.Validation of Molecular Simulation: An Overview of Issues.Advances in free-energy-based simulations of protein folding and ligand binding.Anti-leukaemic activity of the TYK2 selective inhibitor NDI-031301 in T-cell acute lymphoblastic leukaemia.Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain.Investigation of the bindings of a class of inhibitors with GSK3β kinase using thermodynamic integration MD simulation and kinase assay.Advanced molecular dynamics simulation methods for kinase drug discovery.
P2860
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P2860
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
description
2015 nî lūn-bûn
@nan
2015 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
2015 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
2015年の論文
@ja
2015年論文
@yue
2015年論文
@zh-hant
2015年論文
@zh-hk
2015年論文
@zh-mo
2015年論文
@zh-tw
2015年论文
@wuu
name
Accurate and reliable predicti ...... tion protocol and force field.
@ast
Accurate and reliable predicti ...... tion protocol and force field.
@en
Accurate and reliable predicti ...... tion protocol and force field.
@nl
type
label
Accurate and reliable predicti ...... tion protocol and force field.
@ast
Accurate and reliable predicti ...... tion protocol and force field.
@en
Accurate and reliable predicti ...... tion protocol and force field.
@nl
prefLabel
Accurate and reliable predicti ...... tion protocol and force field.
@ast
Accurate and reliable predicti ...... tion protocol and force field.
@en
Accurate and reliable predicti ...... tion protocol and force field.
@nl
P2093
P356
P1476
Accurate and reliable predicti ...... tion protocol and force field.
@en
P2093
Bruce J Berne
Byungchan Kim
Craig Masse
Dmitry Lupyan
Donna L Romero
Goran Krilov
Jennifer L Knight
Jeremy Greenwood
P304
P356
10.1021/JA512751Q
P407
P577
2015-02-12T00:00:00Z