NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Multipole correction of atomic monopole models of molecular charge distribution. I. PeptidesThe defects in atomic monopole models of molecular charge distribution have been analyzed for several model-blocked peptides and compared with accurate quantum chemical values. The results indicate that the angular characteristics of the molecular electrostatic potential around functional groups capable of forming hydrogen bonds can be considerably distorted within various models relying upon isotropic atomic charges only. It is shown that these defects can be corrected by augmenting the atomic point charge models by cumulative atomic multipole moments (CAMMs). Alternatively, sets of off-center atomic point charges could be automatically derived from respective multipoles, providing approximately equivalent corrections. For the first time, correlated atomic multipoles have been calculated for N-acetyl, N'-methylamide-blocked derivatives of glycine, alanine, cysteine, threonine, leucine, lysine, and serine using the MP2 method. The role of the correlation effects in the peptide molecular charge distribution are discussed.
Document ID
20040089556
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Sokalski, W. A.
(Roswell Park Cancer Institute Buffalo, New York 14263-0001, United States)
Keller, D. A.
Ornstein, R. L.
Rein, R.
Date Acquired
August 21, 2013
Publication Date
January 1, 1993
Publication Information
Publication: Journal of computational chemistry
Volume: 14
Issue: 8
ISSN: 0192-8651
Subject Category
Exobiology
Funding Number(s)
CONTRACT_GRANT: DMB920043P
CONTRACT_GRANT: DE-AMPb-76-RLO-2225
CONTRACT_GRANT: NAG1-546
Distribution Limits
Public
Copyright
Other
Keywords
NASA Discipline Exobiology
Non-NASA Center

Available Downloads

There are no available downloads for this record.
No Preview Available