Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
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Adaptively Restrained Particle SimulationsDerivation of coarse-grained potentials via multistate iterative Boltzmann inversion.A smoothly decoupled particle interface: new methods for coupling explicit and implicit solventThe adaptive buffered force QM/MM method in the CP2K and AMBER software packages.LipidWrapper: an algorithm for generating large-scale membrane models of arbitrary geometryStructural, dynamic, and electrostatic properties of fully hydrated DMPC bilayers from molecular dynamics simulations accelerated with graphical processing units (GPUs).Molecular dynamics simulation of hydrated DPPC monolayers using charge equilibration force fieldsAdaptive Resolution Simulation of Supramolecular Water: The Concurrent Making, Breaking, and Remaking of Water BundlesAutomated optimization of water-water interaction parameters for a coarse-grained model.On developing coarse-grained models for biomolecular simulation: a review.Multi-resolution simulation of biomolecular systems: a review of methodological issues.Perspective: Coarse-grained models for biomolecular systems.Systematic evaluation of bundled SPC water for biomolecular simulations.Multiscale investigation of chemical interference in proteins.Coupling different levels of resolution in molecular simulations.Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations.Understanding and Designing the Gold-Bio Interface: Insights from Simulations.Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields.Adaptive multiscale molecular dynamics of macromolecular fluids.Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory.Langevin equation with colored noise for constant-temperature molecular dynamics simulations.Adaptive molecular resolution approach in Hamiltonian form: An asymptotic analysis.Developing adaptive QM/MM computer simulations for electrochemistry.Formulation of Liouville's theorem for grand ensemble molecular simulations.A multiple time step scheme for multiresolved models of macromolecules.Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling.A density-based adaptive quantum mechanical/molecular mechanical method.Classical to path-integral adaptive resolution in molecular simulation: towards a smooth quantum-classical coupling.Mimicking coarse-grained simulations without coarse-graining: enhanced sampling by damping short-range interactions.Some fundamental problems for an energy-conserving adaptive-resolution molecular dynamics scheme.Hamiltonian adaptive resolution simulation for molecular liquids.Molecular dynamics simulations of the structural, mechanical and visco-elastic properties of polymer nanocomposites filled with grafted nanoparticles.A multiscale approach to model hydrogen bonding: The case of polyamide.Hybrid simulations: combining atomistic and coarse-grained force fields using virtual sitesMixing coarse-grained and fine-grained water in molecular dynamics simulations of a single systemModeling the Structure and Dynamics of Polyelectrolyte MultilayersThe relative entropy is fundamental to adaptive resolution simulationsComputer Simulations of Soft Matter: Linking the ScalesAdvantages and challenges in coupling an ideal gas to atomistic models in adaptive resolution simulationsStatistical mechanics of Hamiltonian adaptive resolution simulations
P2860
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P2860
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
description
2007 nî lūn-bûn
@nan
2007年の論文
@ja
2007年学术文章
@wuu
2007年学术文章
@zh
2007年学术文章
@zh-cn
2007年学术文章
@zh-hans
2007年学术文章
@zh-my
2007年学术文章
@zh-sg
2007年學術文章
@yue
2007年學術文章
@zh-hant
name
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
@en
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
@nl
type
label
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
@en
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
@nl
prefLabel
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
@en
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
@nl
P2093
P356
P1476
Energy Conservation in Adaptive Hybrid Atomistic/Coarse-Grain Molecular Dynamics.
@en
P2093
Michael L Klein
Michele Parrinello
Preston B Moore
P304
P356
10.1021/CT600323N
P577
2007-05-01T00:00:00Z