Polarizable molecular dynamics in a polarizable continuum solvent
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Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: II.Towards Massively Parallel Computations using Smooth Particle Mesh Ewald.Unifying the microscopic picture of His-containing turns: from gas phase model peptides to crystallized proteins.LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Complexes of a Zn-metalloenzyme binding site with hydroxamate-containing ligands. A case for detailed benchmarkings of polarizable molecular mechanics/dynamics potentials when the experimental binding structure is unknown.A new discretization for the polarizable continuum model within the domain decomposition paradigm.Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields.Perspective: Polarizable continuum models for quantum-mechanical descriptions
P2860
Q36206299-8C216CFC-039E-4BEE-BCF6-BA2C9102FDCAQ36411488-5E35493C-EFA3-4AFB-A7D2-3EBC81B2FD00Q36730729-35FDD181-DD7D-46EA-9AA8-CF955086B603Q48054328-624EBE32-C3B3-41AB-AF69-34B74F1C82D6Q50718238-83BA85DB-B765-4411-91AD-48A542AB638BQ54219744-87A0BE25-EAAB-43C2-929E-F2AAD1A6619CQ57278550-FD14EAE6-F51C-404D-96D3-A061053F23AD
P2860
Polarizable molecular dynamics in a polarizable continuum solvent
description
2015 nî lūn-bûn
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2015年の論文
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2015年論文
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2015年論文
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2015年論文
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2015年論文
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2015年論文
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2015年论文
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2015年论文
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2015年论文
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name
Polarizable molecular dynamics in a polarizable continuum solvent
@en
Polarizable molecular dynamics in a polarizable continuum solvent
@nl
type
label
Polarizable molecular dynamics in a polarizable continuum solvent
@en
Polarizable molecular dynamics in a polarizable continuum solvent
@nl
prefLabel
Polarizable molecular dynamics in a polarizable continuum solvent
@en
Polarizable molecular dynamics in a polarizable continuum solvent
@nl
P2093
P2860
P50
P356
P1476
Polarizable molecular dynamics in a polarizable continuum solvent
@en
P2093
Eric Cancès
Michael Schnieders
Yvon Maday
P2860
P304
P356
10.1021/CT500998Q
P50
P577
2015-01-26T00:00:00Z