On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations (Q47337341)

14 January 2018

title

On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations (English)

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14 January 2018

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2

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Wilfred F van Gunsteren

series ordinal

3

object named as

Wilfred F van Gunsteren

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author name string

Katharina Meier

series ordinal

1

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publication date

19 December 2011

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Journal of Computational Chemistry

published in

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volume

33

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issue

4

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page(s)

363-378

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Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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Crystal structures of the Synechocystis photoreceptor Slr1694 reveal distinct structural states related to signaling

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Enzymatic Hydroxylation inp-Hydroxybenzoate Hydroxylase: A Case Study for QM/MM Molecular Dynamics

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Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base

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Linear scaling geometry optimisation and transition state search in hybrid delocalised internal coordinates

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Molecular dynamics with coupling to an external bath

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21 January 2018

Identifiers

DOI

10.1002/JCC.21962

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14 January 2018

DBLP publication ID

journals/jcc/MeierTG12

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DBLP Dataset 2021-01-02

28 January 2021

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14 January 2018