(Q51647480)

English

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation.

scientific article published on 14 October 2010

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scholarly article

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation. (English)

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

author name string

Takuya Okamoto

1

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

Kenta Yamada

2

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

Yoshiyuki Koyano

3

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

Toshio Asada

4

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

Nobuaki Koga

5

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

Masataka Nagaoka

6

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

publication date

14 October 2010

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

Journal of Computational Chemistry

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

32

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

5

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

932-942

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

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

1 reference

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21 January 2018

A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

A QM-MM interface between CHARMM and TURBOMOLE: implementation and application to systems in bulk phase and biologically active systems

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

A regularized and renormalized electrostatic coupling Hamiltonian for hybrid quantum-mechanical-molecular-mechanical calculations

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

A versatile AMBER-Gaussian QM/MM interface through PUPIL.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

CHARMM: A program for macromolecular energy, minimization, and dynamics calculations

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

The implementation of a fast and accurate QM/MM potential method in Amber

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

Comparison of simple potential functions for simulating liquid water

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

1 reference

https://api.crossref.org/works/10.1002%2FJCC.21678

21 January 2018

Identifiers

10.1002/JCC.21678

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

DBLP publication ID

journals/jcc/OkamotoYKAKN11

1 reference

DBLP Dataset 2021-01-02

28 January 2021

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

8 April 2018

http://europepmc.org/abstract/MED/20949515

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