about
The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling correctionsComputational study of synthetic agonist ligands of ionotropic glutamate receptorsExploring the mechanism of zanamivir resistance in a neuraminidase mutant: a molecular dynamics studyDissociation of minor groove binders from DNA: insights from metadynamics simulations.Docking to RNA via root-mean-square-deviation-driven energy minimization with flexible ligands and flexible targets.Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations.Funnel metadynamics as accurate binding free-energy methodFlexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches.Mechanism and energetics of charybdotoxin unbinding from a potassium channel from molecular dynamics simulationsMolecular basis of cyclooxygenase enzymes (COXs) selective inhibitionPhysics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy ProfilesSubstrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods.Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors.The Dynamic Process of Drug-GPCR Binding at Either Orthosteric or Allosteric Sites Evaluated by MetadynamicsComputer-aided drug-discovery techniques that account for receptor flexibility.Using metadynamics to understand the mechanism of calmodulin/target recognition at atomic detail.Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.Enhanced sampling techniques in molecular dynamics simulations of biological systems.QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysisSampling protein motion and solvent effect during ligand bindingLocating binding poses in protein-ligand systems using reconnaissance metadynamics.Insight into the folding inhibition of the HIV-1 protease by a small peptideAccelerated flexible protein-ligand docking using Hamiltonian replica exchange with a repulsive biasing potentialAccounting for receptor flexibility and enhanced sampling methods in computer-aided drug design.Capture and quality control mechanisms for adenosine-5'-triphosphate binding.Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go.Progress in ab initio QM/MM free-energy simulations of electrostatic energies in proteins: accelerated QM/MM studies of pKa, redox reactions and solvation free energiesStatistical estimation of the protein-ligand binding free energy based on direct protein-ligand interaction obtained by molecular dynamics simulation.Improved estimation of protein-ligand binding free energy by using the ligand-entropy and mobility of water moleculesResolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics.Structural ensemble in computational drug screening.Molecular motions in drug design: the coming age of the metadynamics method.The free energy landscape of pseudorotation in 3'-5' and 2'-5' linked nucleic acids.Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.Advanced molecular dynamics simulation methods for kinase drug discovery.The structural impact of DNA mismatches.Exploring the unbinding of Leishmania (L.) amazonensis CPB derived-epitopes from H2 MHC class I proteins.Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding Kinetics.Thermodynamics of camphor migration in cytochrome P450cam by atomistic simulations.
P2860
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P2860
description
2005 nî lūn-bûn
@nan
2005 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի մարտին 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
Flexible docking in solution using metadynamics.
@ast
Flexible docking in solution using metadynamics.
@en
Flexible docking in solution using metadynamics.
@nl
type
label
Flexible docking in solution using metadynamics.
@ast
Flexible docking in solution using metadynamics.
@en
Flexible docking in solution using metadynamics.
@nl
prefLabel
Flexible docking in solution using metadynamics.
@ast
Flexible docking in solution using metadynamics.
@en
Flexible docking in solution using metadynamics.
@nl
P356
P1476
Flexible docking in solution using metadynamics.
@en
P2093
Michele Parrinello
P304
P356
10.1021/JA0445950
P407
P577
2005-03-01T00:00:00Z