Calculating potentials of mean force from steered molecular dynamics simulations.
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Mineral and Protein-Bound Water and Latching Action Control Mechanical Behavior at Protein-Mineral Interfaces in Biological NanocompositesCHARMM: the biomolecular simulation programVerification of the Crooks fluctuation theorem and recovery of RNA folding free energiesComputational studies of marine toxins targeting ion channelsMolecular dynamics simulations suggest that electrostatic funnel directs binding of Tamiflu to influenza N1 neuraminidases.Scalable molecular dynamics with NAMDAnalytical methods for structural ensembles and dynamics of intrinsically disordered proteinsMolecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidaseEnergetics of Ortho-7 (oxime drug) translocation through the active-site gorge of tabun conjugated acetylcholinesteraseAn efficient computational method for calculating ligand binding affinitiesComputational design of new Peptide inhibitors for amyloid Beta (aβ) aggregation in Alzheimer's disease: application of a novel methodologyStructure-based model of the stepping motor of PcrA helicase.Applications of computer-aided approaches in the development of hepatitis C antiviral agents.Laser actuation of cantilevers for picometre amplitude dynamic force microscopy.Sugar transport across lactose permease probed by steered molecular dynamics.Secondary and tertiary structure elasticity of titin Z1Z2 and a titin chain model.Probing DNA clamps with single-molecule force spectroscopy.Molecular dynamics simulations highlight structural and functional alterations in deafness-related M34T mutation of connexin 26.Markov modeling reveals novel intracellular modulation of the human TREK-2 selectivity filter.Mechanism and energetics of charybdotoxin unbinding from a potassium channel from molecular dynamics simulationsSingle-molecule pulling and the folding of donor-acceptor oligorotaxanes: phenomenology and interpretation.Discovery through the computational microscope.Quantifying DNA melting transitions using single-molecule force spectroscopy.Equilibrium sampling for biomolecules under mechanical tensionData-driven approach to decomposing complex enzyme kinetics with surrogate models.Tertiary and secondary structure elasticity of a six-Ig titin chain.Computational modeling of poly(alkylthiophene) conductive polymer insertion into phospholipid bilayers.Exploring transmembrane transport through alpha-hemolysin with grid-steered molecular dynamics.Deciphering ionic current signatures of DNA transport through a nanopore.Substrate binding process and mechanistic functioning of type 1 11β-hydroxysteroid dehydrogenase from enhanced sampling methods.T-cell epitope prediction and immune complex simulation using molecular dynamics: state of the art and persisting challenges.Structural elements in IGP synthase exclude water to optimize ammonia transfer.Comparison of mode analyses at different resolutions applied to nucleic acid systems.Back to the future: can physical models of passive membrane permeability help reduce drug candidate attrition and move us beyond QSPR?Computational approaches for designing potent and selective analogs of peptide toxins as novel therapeutics.Multiscale modeling of biological functions.P-SPLINES USING DERIVATIVE INFORMATION.Partitioning of anesthetics into a lipid bilayer and their interaction with membrane-bound peptide bundlesPossible pathway for ubiquinone shuttling in Rhodospirillum rubrum revealed by molecular dynamics simulation.On the improvement of free-energy calculation from steered molecular dynamics simulations using adaptive stochastic perturbation protocols.
P2860
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P2860
Calculating potentials of mean force from steered molecular dynamics simulations.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
2004年论文
@zh
2004年论文
@zh-cn
name
Calculating potentials of mean force from steered molecular dynamics simulations.
@ast
Calculating potentials of mean force from steered molecular dynamics simulations.
@en
type
label
Calculating potentials of mean force from steered molecular dynamics simulations.
@ast
Calculating potentials of mean force from steered molecular dynamics simulations.
@en
prefLabel
Calculating potentials of mean force from steered molecular dynamics simulations.
@ast
Calculating potentials of mean force from steered molecular dynamics simulations.
@en
P2860
P356
P1476
Calculating potentials of mean force from steered molecular dynamics simulations.
@en
P2093
Sanghyun Park
P2860
P304
P356
10.1063/1.1651473
P407
P577
2004-04-01T00:00:00Z