(Q51941481)

18 April 2018

title

The generalized molecular fractionation with conjugate caps/molecular mechanics method for direct calculation of protein energy. (English)

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2

John Z H Zhang

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author name string

Xiao He

series ordinal

1

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language of work or name

English

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publication date

1 May 2006

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Journal of Chemical Physics

published in

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volume

124

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issue

18

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page(s)

184703

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Direct calculation of electron density in density-functional theory

cites work

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21 January 2018

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An efficient approach for ab initio energy calculation of biopolymers

21 January 2018

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New Advance in Computational Chemistry: Full Quantum Mechanical ab Initio Computation of Streptavidin-Biotin Interaction Energy

21 January 2018

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Quantum mechanical map for protein-ligand binding with application to beta-trypsin/benzamidine complex

21 January 2018

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Fully quantum mechanical energy optimization for protein-ligand structure

21 January 2018

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Theoretical method for full ab initio calculation of DNA/RNA-ligand interaction energy

21 January 2018

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

21 January 2018

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New insight on the origin of the unusual acidity of Meldrum's acid from ab initio and combined QM/MM simulation study

21 January 2018

1 reference

What is so special about Arg 55 in the catalysis of cyclophilin A? insights from hybrid QM/MM simulations

21 January 2018

1 reference

Quantum Dynamics of Hydride Transfer in Enzyme Catalysis

21 January 2018

1 reference

Density functional and density matrix method scaling linearly with the number of atoms

21 January 2018

1 reference

Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules

21 January 2018

1 reference

Approximate ab initio energies by systematic molecular fragmentation

21 January 2018

1 reference

An efficient fragment-based approach for predicting the ground-state energies and structures of large molecules

21 January 2018

1 reference

Divide-and-conquer local correlation approach to the correlation energy of large molecules

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2194535

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18 April 2018

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18 April 2018