An appraisal of molecular force fields for the representation of polypeptides

Autor:	David Hall, Nicola Pavitt
Rok vydání:	1984
Předmět:	animal structures integumentary system Field (physics) Chemistry Effective force General Chemistry Crystal structure Type (model theory) Molecular mechanics Computational Mathematics Energy minimum Classical mechanics embryonic structures Representation (mathematics)
Zdroj:	Journal of Computational Chemistry. 5:441-450
ISSN:	1096-987X 0192-8651
DOI:	10.1002/jcc.540050504
Popis:	A number of force fields of the molecular mechanics type have been tested for their ability to represent as an energy minimum, the observed crystal structure for three cyclic hexapeptides, cyclo-(-Ala-Ala-Gly-Gly-Ala-Gly-), cyclo-(-Ala-Ala-Gly-Gly-Ala-Gly-), and cyclo-(-D-Ala-D-Ala-Gly-Gly-Gly-Gly-). The most effective force field tested was that recently proposed by Kollman and co-workers, notwithstanding its use of “united” atoms for CH, CH2, and CH3 groups. Fields proposed by Levitt, and adaptations of that of Scheraga and co-workers, were also effective. Force fields in which hydrogens bonded to electronegative atoms were not specified explicitly were less accurate in representation.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1b69d702754725038f50e7ae2c8fd684 https://doi.org/10.1002/jcc.540050504 Zobrazit plný text záznamu Plný text