(Q33801447)

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A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin

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Europe PubMed Central

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29 July 2017

A combined effective fragment potential-fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin (English)

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

author name string

Takeshi Nagata

1

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29 July 2017

Dmitri G Fedorov

2

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29 July 2017

Toshihiko Sawada

3

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29 July 2017

Kazuo Kitaura

4

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29 July 2017

Mark S Gordon

5

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29 July 2017

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publication date

1 January 2011

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29 July 2017

Journal of Chemical Physics

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29 July 2017

134

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29 July 2017

3

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29 July 2017

034110

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Europe PubMed Central

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29 July 2017

Reproducible polypeptide folding and structure prediction using molecular dynamics simulations.

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Divide-and-Conquer Hartree-Fock Calculations on Proteins

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The importance of three-body terms in the fragment molecular orbital method

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Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

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Correlation analyses on binding affinity of substituted benzenesulfonamides with carbonic anhydrase using ab initio MO calculations on their complex structures

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The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry

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A combined effective fragment potential-fragment molecular orbital method. I. The energy expression and initial applications.

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Alanine: then there was water.

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Water and alanine: from puddles(32) to ponds(49).

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Understanding the roles of amino acid residues in tertiary structure formation of chignolin by using molecular dynamics simulation

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A new hierarchical parallelization scheme: generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO).

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10 residue folded peptide designed by segment statistics.

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VEGA: a versatile program to convert, handle and visualize molecular structure on Windows-based PCs.

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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

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21 January 2018

Theoretical study of the prion protein based on the fragment molecular orbital method.

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21 January 2018

Advances in electronic structure theory

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21 January 2018

Change in a protein's electronic structure induced by an explicit solvent: an ab initio fragment molecular orbital study of ubiquitin

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21 January 2018

Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods†

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21 January 2018

Identifiers

10.1063/1.3517110

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

29 July 2017

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