(Q33779702)

29 July 2017

title

An extensible interface for QM/MM molecular dynamics simulations with AMBER. (English)

1 reference

29 July 2017

Andreas W Götz

1

1 reference

29 July 2017

Matthew A Clark

series ordinal

2

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29 July 2017

Ross C Walker

series ordinal

3

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29 July 2017

publication date

9 October 2013

1 reference

Journal of Computational Chemistry

29 July 2017

published in

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29 July 2017

volume

35

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29 July 2017

issue

2

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29 July 2017

page(s)

95-108

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Specific Reaction Parametrization of the AM1/d Hamiltonian for Phosphoryl Transfer Reactions: H, O, and P Atoms

29 July 2017

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4 July 2018

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Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

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Structural insight into the ion-exchange mechanism of the sodium/calcium exchanger

4 July 2018

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4 July 2018

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4 July 2018

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Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package

4 July 2018

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Comparison of multiple Amber force fields and development of improved protein backbone parameters

4 July 2018

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4 July 2018

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4 July 2018

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4 July 2018

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

4 July 2018

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21 January 2018

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21 January 2018

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21 January 2018

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An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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“Site Binding” of Ca2+Ions to Polyacrylates in Water: A Molecular Dynamics Study of Coiling and Aggregation

21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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21 January 2018

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12 December 2020

Importance of van der Waals Interactions in QM/MM Simulations

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12 December 2020

Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages

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12 December 2020

The QM-MM interface for CHARMM-deMon

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12 December 2020

Molecular dynamics simulation for polymers in the presence of a heat bath

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12 December 2020

Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations

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12 December 2020

The coordination of the catalytic zinc in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations

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12 December 2020

Identifiers

DOI

10.1002/JCC.23444

1 reference

29 July 2017

DBLP publication ID

journals/jcc/GotzCW14

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DBLP Dataset 2021-01-02

28 January 2021

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29 July 2017

1 reference