Using sketch-map coordinates to analyze and bias molecular dynamics simulations
about
Thermally-nucleated self-assembly of water and alcohol into stable structures at hydrophobic interfacesTopological obstructions in the way of data-driven collective variables.Machine learning assembly landscapes from particle tracking data.Computational Recipe for Efficient Description of Large-Scale Conformational Changes in Biomolecular SystemsConformational Transition Pathways of Epidermal Growth Factor Receptor Kinase Domain from Multiple Molecular Dynamics Simulations and Bayesian Clustering.Free-energy landscape of ion-channel voltage-sensor-domain activationModeling and enhanced sampling of molecular systems with smooth and nonlinear data-driven collective variables.Kinetics of protein-ligand unbinding: Predicting pathways, rates, and rate-limiting steps.Exploring Valleys without Climbing Every Peak: More Efficient and Forgiving Metabasin Metadynamics via Robust On-the-Fly Bias Domain Restriction.Mapping and classifying molecules from a high-throughput structural database.Acidity Constant (pKa ) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods.Mapping the conformational free energy of aspartic acid in the gas phase and in aqueous solution.Charting molecular free-energy landscapes with an atlas of collective variables.Metadynamic metainference: Enhanced sampling of the metainference ensemble using metadynamics.Estimating the intrinsic dimension of datasets by a minimal neighborhood information.Representations in neural network based empirical potentials.Recognizing molecular patterns by machine learning: an agnostic structural definition of the hydrogen bond.Nonlinear vs. linear biasing in Trp-cage folding simulations.Well-tempered metadynamics converges asymptotically.Stratified construction of neural network based interatomic models for multicomponent materialsThe interaction with gold suppresses fiber-like conformations of the amyloid β (16–22) peptide
P2860
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P2860
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
@ast
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
@en
type
label
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
@ast
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
@en
prefLabel
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
@ast
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
@en
P2860
P356
P1476
Using sketch-map coordinates to analyze and bias molecular dynamics simulations
@en
P2093
Gareth A Tribello
Michele Parrinello
P2860
P304
P356
10.1073/PNAS.1201152109
P407
P577
2012-03-16T00:00:00Z