Bond orbital framework for rapid calculation of environmental effects on molecular potential surfaces

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Abstract

A procedure is outlined to calculate rapidly potential surfaces of very large (bio) molecules. Using strictly localized orbitals as a basis set, the molecule is divided into a central part, treated at the SCF level, and the environment where the strictly localized character of the orbitals is maintained. Conformation of the active serine sidechain in α-chymotrypsin is discussed.

Original languageEnglish
Pages (from-to)499-501
Number of pages3
JournalChemical Physics Letters
Volume96
Issue number4
DOIs
Publication statusPublished - Apr 15 1983

Fingerprint

Environmental impact
orbitals
Molecules
Chymotrypsin
Serine
self consistent fields
Conformations
molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

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title = "Bond orbital framework for rapid calculation of environmental effects on molecular potential surfaces",
abstract = "A procedure is outlined to calculate rapidly potential surfaces of very large (bio) molecules. Using strictly localized orbitals as a basis set, the molecule is divided into a central part, treated at the SCF level, and the environment where the strictly localized character of the orbitals is maintained. Conformation of the active serine sidechain in α-chymotrypsin is discussed.",
author = "G. N{\'a}ray-Szab{\'o} and P. Surj{\'a}n",
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