Theoretical approaches to protein structure-function analysis (I). -Directed perturbation conformational analysis

Hemmings, A. M., Chang, Wen-rui and Liang, Dong-cai (1992) Theoretical approaches to protein structure-function analysis (I). -Directed perturbation conformational analysis. Science in China (Scientia Sinica) Series B, 35 (3). pp. 304-318. ISSN 1001-652X

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Abstract

A new computational technique called directed perturbation conformational analysis has been developed for use in protein model building and structure-function studies. Designed to perform an efficient local search of a macromolecular potential energy surface, the algorithm can be used to locate multiple energy minimum conformers via low energy transition state structures from a single starting or trial structure. The algorithm contains developments to stabilize transition state optimizations for systems described by many degrees of freedom displaying anharmonic potential energy surfaces. It has been found to be efficient in the generation of alternative equilibrium structures from a given trial structure when compared with those generated from a standard molecular dynamics simulation of N-acetyl,N′-methyldeca-L-alaninamide.

Item Type:	Article
Uncontrolled Keywords:	dpca,dpca algorithm,ecepp,em,noe,pes,sdc,ts,environmental science(all),engineering(all),earth and planetary sciences(all),sdg 7 - affordable and clean energy ,/dk/atira/pure/subjectarea/asjc/2300
Related URLs:	http://www.scopus.com/inward/record.url?...
Depositing User:	LivePure Connector
Date Deposited:	13 Feb 2025 15:30
Last Modified:	17 Feb 2025 01:19
URI:	https://ueaeprints.uea.ac.uk/id/eprint/98466
DOI:

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