Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.
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The free energy landscape of small peptides as obtained from metadynamics with umbrella sampling correctionsExtended Phase-Space Methods for Enhanced Sampling in Molecular Simulations: A ReviewQM/MM molecular dynamics studies of metal binding proteinsElucidation of Ligand-Dependent Modulation of Disorder-Order Transitions in the Oncoprotein MDM2Modeling and simulation of ion channels.Order parameters for macromolecules: application to multiscale simulation.Discovering chemistry with an ab initio nanoreactor.Smoothed Biasing Forces Yield Unbiased Free Energies with the Extended-System Adaptive Biasing Force Method.Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channelsA 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.All-atom models of the membrane-spanning domain of HIV-1 gp41 from metadynamics.Exploring binding properties of agonists interacting with a δ-opioid receptor.Free energy of conformational transition paths in biomolecules: the string method and its application to myosin VI.An AIMD study of the CPD repair mechanism in water: reaction free energy surface and mechanistic implications.Using metadynamics to understand the mechanism of calmodulin/target recognition at atomic detail.Insight into the folding inhibition of the HIV-1 protease by a small peptideChemistry in nanoconfined water.Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations.Structural insights into the mechanism of activation of the TRPV1 channel by a membrane-bound tarantula toxinReaction path ensemble of the B-Z-DNA transition: a comprehensive atomistic study.Driven Metadynamics: Reconstructing Equilibrium Free Energies from Driven Adaptive-Bias Simulations.Conformational Heterogeneity of Bax Helix 9 Dimer for Apoptotic Pore FormationComputational methods of studying the binding of toxins from venomous animals to biological ion channels: theory and applications.Theoretical studies of RNA catalysis: hybrid QM/MM methods and their comparison with MD and QM.Roadmaps through free energy landscapes calculated using the multi-dimensional vFEP approach.Classical electrostatics for biomolecular simulations.Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations.Electron transfer in proteins: theory, applications and future perspectives.Aqueous solutions: state of the art in ab initio molecular dynamics.Simple, yet powerful methodologies for conformational sampling of proteins.Aqueous dye-sensitized solar cells.Thermal nanostructure: an order parameter multiscale ensemble approachThe effect of molecular dynamics sampling on the calculated observable gas-phase structures.A first-principles theoretical approach to heterogeneous nanocatalysis.The role of molecular modeling in confined systems: impact and prospects.Microscopic Mechanism of Antibiotics Translocation through a Porin.A β-Mannanase with a Lysozyme-like Fold and a Novel Molecular Catalytic Mechanism.Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble.Role of zinc content on the catalytic efficiency of B1 metallo beta-lactamases.
P2860
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P2860
Efficient exploration of reactive potential energy surfaces using Car-Parrinello molecular dynamics.
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
Efficient exploration of react ...... Parrinello molecular dynamics.
@en
Efficient exploration of react ...... Parrinello molecular dynamics.
@nl
type
label
Efficient exploration of react ...... Parrinello molecular dynamics.
@en
Efficient exploration of react ...... Parrinello molecular dynamics.
@nl
prefLabel
Efficient exploration of react ...... Parrinello molecular dynamics.
@en
Efficient exploration of react ...... Parrinello molecular dynamics.
@nl
P1476
Efficient exploration of react ...... Parrinello molecular dynamics.
@en
P2093
Marcella Iannuzzi
Michele Parrinello
P304
P356
10.1103/PHYSREVLETT.90.238302
P407
P577
2003-06-09T00:00:00Z