A new method for direct calculation of total energy of protein

Xiao He, John Zhang

Research output: Contribution to journalArticle

Abstract

A new scheme is developed for efficient quantum mechanical calculation of total energy of protein based on a recently developed MFCC (molecular fractionation with conjugate caps) approach. In this scheme, the linear-scaling MFCC method is first applied to calculate total electron density of protein. The computed electron density is then employed for direct numerical integration in density functional theory (DFT) to yield total energy of protein, with the kinetic energy obtained by a proposed ansatz. Numerical studies are carried out to calculate torsional energies of two polypeptides using this approach and the energies are shown to be in good agreement with the corresponding full system DFT calculation.

Original languageEnglish (US)
Article number031103
JournalJournal of Chemical Physics
Volume122
Issue number3
DOIs
StatePublished - 2005

Fingerprint

Fractionation
proteins
Density functional theory
Carrier concentration
caps
fractionation
Proteins
density functional theory
Kinetic energy
energy
polypeptides
numerical integration
Peptides
kinetic energy
scaling

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

A new method for direct calculation of total energy of protein. / He, Xiao; Zhang, John.

In: Journal of Chemical Physics, Vol. 122, No. 3, 031103, 2005.

Research output: Contribution to journalArticle

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