Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations
about
Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.Perspective: Quantum mechanical methods in biochemistry and biophysics.LiCl solvation in N-methyl-acetamide (NMA) as a model for understanding Li(+) binding to an amide plane.Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations.Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field.
P2860
Quantum-chemistry based calibration of the alkali metal cation series (Li+Cs+) for large-scale polarizable molecular mechanics/dynamics simulations
description
2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年学术文章
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name
Quantum-chemistry based calibr ...... mechanics/dynamics simulations
@en
Quantum-chemistry based calibration of the alkali metal cation series
@nl
type
label
Quantum-chemistry based calibr ...... mechanics/dynamics simulations
@en
Quantum-chemistry based calibration of the alkali metal cation series
@nl
prefLabel
Quantum-chemistry based calibr ...... mechanics/dynamics simulations
@en
Quantum-chemistry based calibration of the alkali metal cation series
@nl
P2093
P2860
P50
P356
P1476
Quantum-chemistry based calibr ...... mechanics/dynamics simulations
@en
P2093
Markus Meuwly
Mike Devereux
Nohad Gresh
P2860
P304
P356
10.1002/JCC.23801
P577
2014-12-24T00:00:00Z