New method for direct linear-scaling calculation of electron density of proteins

Ye Mei, Da W. Zhang, John Zhang

Research output: Contribution to journalArticle

Abstract

A new scheme for direct linear-scaling quantum mechanical calculation of electron density of protein systems is developed. The new scheme gives much improved accuracy of electron density for proteins than the original MFCC (molecular fractionation with conjugate caps) approach in efficient linear-scaling calculation for protein systems. In this new approach, the error associated with each cut in the MFCC approach is estimated by computing the two neighboring amino acids in both cut and uncut calculations and is corrected. Numerical tests are performed on six oligopeptide taken from PDB (protein data bank), and the results show that the new scheme is efficient and accurate.

Original languageEnglish (US)
Pages (from-to)2-5
Number of pages4
JournalJournal of Physical Chemistry A
Volume109
Issue number1
DOIs
StatePublished - Jan 13 2005

Fingerprint

Carrier concentration
proteins
scaling
Fractionation
caps
fractionation
Proteins
Oligopeptides
amino acids
Amino Acids

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

New method for direct linear-scaling calculation of electron density of proteins. / Mei, Ye; Zhang, Da W.; Zhang, John.

In: Journal of Physical Chemistry A, Vol. 109, No. 1, 13.01.2005, p. 2-5.

Research output: Contribution to journalArticle

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