about
Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor DesignExhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge.Bringing Clarity to the Prediction of Protein-Ligand Binding Free Energies via "Blurring"Computational methods in drug discovery.Mechanism of the Association Pathways for a Pair of Fast and Slow Binding Ligands of HIV-1 Protease.New ultrahigh affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: thermodynamic analysis and evaluation of M2 affinity calculationsCan structural features of kinase receptors provide clues on selectivity and inhibition? A molecular modeling studyEfficient incorporation of protein flexibility and dynamics into molecular docking simulationsA molecular mechanics approach to modeling protein-ligand interactions: relative binding affinities in congeneric series.Solvent interaction energy calculations on molecular dynamics trajectories: increasing the efficiency using systematic frame selection.Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition.Insights from free-energy calculations: protein conformational equilibrium, driving forces, and ligand-binding modesSwitches of hydrogen bonds during ligand-protein association processes determine binding kinetics.Microscopic insights into the NMR relaxation-based protein conformational entropy meterEmpirical Scoring Functions for Affinity Prediction of Protein-ligand Complexes.Evaluation of the novel algorithm of flexible ligand docking with moveable target-protein atoms.Evaluation of Docking Target Functions by the Comprehensive Investigation of Protein-Ligand Energy MinimaQuantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain.Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding.An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins.
P2860
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P2860
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Modeling Protein-Ligand Binding by Mining Minima.
@ast
Modeling Protein-Ligand Binding by Mining Minima.
@en
type
label
Modeling Protein-Ligand Binding by Mining Minima.
@ast
Modeling Protein-Ligand Binding by Mining Minima.
@en
prefLabel
Modeling Protein-Ligand Binding by Mining Minima.
@ast
Modeling Protein-Ligand Binding by Mining Minima.
@en
P2093
P2860
P356
P1476
Modeling Protein-Ligand Binding by Mining Minima.
@en
P2093
Michael J Potter
Michael K Gilson
Simon P Webb
P2860
P304
P356
10.1021/CT100245N
P577
2010-10-08T00:00:00Z