Mean field theory as a tool for intramolecular conformational optimization. 1. Tests on terminally-blocked alanine and met-enkephalin

Autor:	H. A. Scheraga, K. A. Olszewski, Lucjan Piela
Rok vydání:	1992
Předmět:	Field (physics) Chemistry Mathematical analysis General Engineering Dihedral angle Potential energy Square (algebra) Schrödinger equation Maxima and minima symbols.namesake Mean field theory Computational chemistry symbols Physical and Theoretical Chemistry Global optimization
Zdroj:	The Journal of Physical Chemistry. 96:4672-4676
ISSN:	1541-5740 0022-3654
DOI:	10.1021/j100190a096
Popis:	A self-consistent multitorsional field (SCMTF) method of global optimization of the conformational energy of an oligopeptide is proposed. The method is based on the idea that the maximum of the square of the ground-state wave function is very often close to the global minimum of the potential energy and may be relatively unaffected by the complexity of the potential, e.g., its many minima. Using a mean field approximation, a set of coupled Schroinger equations for the motion of the nuclei is solved iteratively in a dihedral-angle space, each equation depending on a single dihedral angle
Databáze:	OpenAIRE
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