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Libraries of atomic multipole moments for precise modeling of electrostatic properties of amino acids.

Abstract：

:Contemporary theoretical models used in describing electrostatic properties of amino acids in polypeptides rely usually on atomic point charges. Recently noted defects of such models in reproducing protein folding originate from the inadequate representation of the electrostatic term, in particular inability of atomic charges to account for local anisotropy of molecular charge distribution. Such defects could be corrected by multicenter multipole moments derived directly from any high quality quantum chemical wavefunctions. This is illustrated by comparison of monopole and multipole electrostatic interactions between some amino acids within glutathione S-transferase.High quality Point Charge Models (PCM) can be derived analytically from multipole moment databases. Preliminary results suggest that torsional potentials are controlled by electrostatic interactions of atomic multipoles.Examples illustrating various uses of multicenter multipole moment databases of protein building blocks in modeling various properties of amino acids and polypeptides have been described, including calculation of molecular electrostatic potentials, electric fields, interactions between amino acid residues, estimates of pKa shifts and changes in catalytic activity induced by amino acid substitutions in mutated enzymes.

journal_name

Amino Acids

journal_title

Amino acids

authors

Sokalski W

doi

10.1007/BF00808443

subject

Has Abstract

pub_date

1994-02-01 00:00:00

pages

19-26

issue

1

eissn

0939-4451

issn

1438-2199

journal_volume

7

pub_type

杂志文章

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