Tork: Conformational analysis method for molecules and complexes.
about
Develop and test a solvent accessible surface area-based model in conformational entropy calculationsCharacterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor DesignDG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screeningThe SAMPL4 host-guest blind prediction challenge: an overview.Understanding ligand-receptor non-covalent binding kinetics using molecular modeling.T-Analyst: a program for efficient analysis of protein conformational changes by torsion anglesCalculation of cyclodextrin binding affinities: energy, entropy, and implications for drug design.Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields.Blind prediction of host-guest binding affinities: a new SAMPL3 challenge.Protein binding for detection of small changes on a nanoparticle surface.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 calculationsLigand configurational entropy and protein binding.Modeling Protein-Ligand Binding by Mining Minima.Insights from free-energy calculations: protein conformational equilibrium, driving forces, and ligand-binding modesRecent theoretical and computational advances for modeling protein-ligand binding affinitiesImplicit ligand theory: rigorous binding free energies and thermodynamic expectations from molecular docking.Methods for calculating the entropy and free energy and their application to problems involving protein flexibility and ligand binding.Host-guest complexes with protein-ligand-like affinities: computational analysis and designCyclic Systems Distribution Along Similarity Measures: Insights for an Application to Activity Landscape Modeling.Methods for calculating the absolute entropy and free energy of biological systems based on ideas from polymer physics.Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method.Prediction of protein targets of kinetin using in silico and in vitro methods: a case study on spinach seed germination mechanism.QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins.Adaptation of a Genetic Screen Reveals an Inhibitor for Mitochondrial Protein Import Component Tim44.Systematic Dissociation Pathway Searches Guided by Principal Component Modes.Activity cliffs and activity cliff generators based on chemotype-related activity landscapes.Optimization of a genetic algorithm for searching molecular conformer space.An MM and QM Study of Biomimetic Catalysis of Diels-Alder Reactions Using Cyclodextrins.
P2860
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P2860
Tork: Conformational analysis method for molecules and complexes.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年学术文章
@wuu
2003年学术文章
@zh
2003年学术文章
@zh-cn
2003年学术文章
@zh-hans
2003年学术文章
@zh-my
2003年学术文章
@zh-sg
2003年學術文章
@yue
2003年學術文章
@zh-hant
name
Tork: Conformational analysis method for molecules and complexes.
@en
Tork: Conformational analysis method for molecules and complexes.
@nl
type
label
Tork: Conformational analysis method for molecules and complexes.
@en
Tork: Conformational analysis method for molecules and complexes.
@nl
prefLabel
Tork: Conformational analysis method for molecules and complexes.
@en
Tork: Conformational analysis method for molecules and complexes.
@nl
P356
P1476
Tork: Conformational analysis method for molecules and complexes.
@en
P2093
Chia-En Chang
Michael K Gilson
P304
P356
10.1002/JCC.10325
P577
2003-12-01T00:00:00Z