Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
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The Parkinson disease-linked LRRK2 protein mutation I2020T stabilizes an active state conformation leading to increased kinase activityExtended Phase-Space Methods for Enhanced Sampling in Molecular Simulations: A ReviewVisualizing functional motions of membrane transporters with molecular dynamics simulationsMetadynamics studies of crystal nucleationTwo distinct states of the HAMP domain from sensory rhodopsin transducer observed in unbiased molecular dynamics simulationsFree energy landscape and transition pathways from Watson-Crick to Hoogsteen base pairing in free duplex DNAConformational Changes in the Epidermal Growth Factor Receptor: Role of the Transmembrane Domain Investigated by Coarse-Grained MetaDynamics Free Energy CalculationsPresumed LRP1-targeting transport peptide delivers β-secretase inhibitor to neurons in vitro with limited efficiencyComputational studies of the binding profile of phosphoinositide PtdIns (3,4,5) P₃ with the pleckstrin homology domain of an oomycete cellulose synthaseApproaching a parameter-free metadynamicsClosed headpiece of integrin IIb 3 and its complex with an IIb 3-specific antagonist that does not induce openingHuman immunoglobulin E flexes between acutely bent and extended conformations.Crystal structure of the deglycating enzyme Amadoriase I in its free form and substrate-bound complexMOMP from Campylobacter jejuni Is a Trimer of 18-Stranded β-Barrel Monomers with a Ca2+ Ion Bound at the Constriction ZoneConstraint methods that accelerate free-energy simulations of biomoleculesBinding Mechanisms of Intrinsically Disordered Proteins: Theory, Simulation, and ExperimentMultiple routes and milestones in the folding of HIV-1 protease monomerExploring the mechanism of zanamivir resistance in a neuraminidase mutant: a molecular dynamics studyLocating the route of entry and binding sites of benzocaine and phenytoin in a bacterial voltage gated sodium channelP-loop conformation governed crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscapeA dynamic view of molecular switch behavior at serotonin receptors: implications for functional selectivitySecondary Structure of Rat and Human Amylin across Force FieldsTowards a Molecular Understanding of the Link between Imatinib Resistance and Kinase Conformational DynamicsGeneralized Ensemble Sampling of Enzyme Reaction Free Energy PathwaysEnhanced, targeted sampling of high-dimensional free-energy landscapes using variationally enhanced sampling, with an application to chignolinTowards a structural biology of the hydrophobic effect in protein foldingAutoinhibition of endophilin in solution via interdomain interactions.Development of a multisite model for Ni(II) ion in solution from thermodynamic and kinetic data.Phycocyanobilin in solution--a solvent triggered molecular switch.Computational methods in drug discovery.Showcasing modern molecular dynamics simulations of membrane proteins through G protein-coupled receptors.Funnel metadynamics as accurate binding free-energy methodComputational Calorimetry: High-Precision Calculation of Host-Guest Binding ThermodynamicsEffect of Different Z-Inducers on the Stabilization of Z Portion in BZ-DNA Sequence: Correlation Between Experimental and Simulation Data.Molecular Dynamics Simulations of 441 Two-Residue Peptides in Aqueous Solution: Conformational Preferences and Neighboring Residue Effects with the Amber ff99SB-ildn-NMR Force Field.Free-Energy Landscape of the Amino-Terminal Fragment of Huntingtin in Aqueous SolutionCrystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.Molecular dynamics of the proline switch and its role in Crk signaling.Introducing sampling entropy in repository based adaptive umbrella sampling.Mechanistic insight into ligand binding to G-quadruplex DNA
P2860
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P2860
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
description
2008 nî lūn-bûn
@nan
2008 թուականի Յունուարին հրատարակուած գիտական յօդուած
@hyw
2008 թվականի հունվարին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@ast
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@en
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@nl
type
label
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@ast
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@en
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@nl
prefLabel
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@ast
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@en
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@nl
P3181
P1476
Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
@en
P2093
Michele Parrinello
P3181
P356
10.1103/PHYSREVLETT.100.020603
P407
P577
2008-01-18T00:00:00Z