The MPSim-Dock hierarchical docking algorithm: application to the eight trypsin inhibitor cocrystals.
about
High-performance drug discovery: computational screening by combining docking and molecular dynamics simulationsCharacterizing and predicting the functional and conformational diversity of seven-transmembrane proteins.Experimental validation of the predicted binding site of Escherichia coli K1 outer membrane protein A to human brain microvascular endothelial cells: identification of critical mutations that prevent E. coli meningitis.Advances and challenges in protein-ligand dockingPredicted structures of agonist and antagonist bound complexes of adenosine A3 receptorPrediction of the 3-D structure of rat MrgA G protein-coupled receptor and identification of its binding siteUnexpected acetylcholinesterase activity of cocaine esterases.Electrostatics in proteins and protein-ligand complexes.Structure-based prediction of subtype selectivity of histamine H3 receptor selective antagonists in clinical trialsElectrostatics of ligand binding: parametrization of the generalized Born model and comparison with the Poisson-Boltzmann approachPrediction of the 3D structure and dynamics of human DP G-protein coupled receptor bound to an agonist and an antagonist.Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approachPredicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors.Prediction of the three-dimensional structure for the rat urotensin II receptor, and comparison of the antagonist binding sites and binding selectivity between human and rat receptors from atomistic simulations.Quantum mechanical scoring for protein docking.Predicted 3D structures of olfactory receptors with details of odorant binding to OR1G1.Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth.Predicted ligands for the human urotensin-II G protein-coupled receptor with some experimental validation.
P2860
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P2860
The MPSim-Dock hierarchical docking algorithm: application to the eight trypsin inhibitor cocrystals.
description
2005 nî lūn-bûn
@nan
2005 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
The MPSim-Dock hierarchical do ...... trypsin inhibitor cocrystals.
@ast
The MPSim-Dock hierarchical do ...... trypsin inhibitor cocrystals.
@en
type
label
The MPSim-Dock hierarchical do ...... trypsin inhibitor cocrystals.
@ast
The MPSim-Dock hierarchical do ...... trypsin inhibitor cocrystals.
@en
prefLabel
The MPSim-Dock hierarchical do ...... trypsin inhibitor cocrystals.
@ast
The MPSim-Dock hierarchical do ...... trypsin inhibitor cocrystals.
@en
P2093
P50
P356
P1476
The MPSim-Dock hierarchical do ...... t trypsin inhibitor cocrystals
@en
P2093
John A Wendel
Peter M Kekenes-Huskey
William A Goddard
P356
10.1002/JCC.20118
P577
2005-01-01T00:00:00Z