Conformational space analysis of neutral and protonated glycine using a genetic algorithm for multi-modal search-Reference-Cited by-同舟云学术

Conformational space analysis of neutral and protonated glycine using a genetic algorithm for multi-modal search

Published:2014-12 Issue:08 Volume:13 Page:1450067
ISSN:0219-6336
Container-title:Journal of Theoretical and Computational Chemistry
language:en
Short-container-title:J. Theor. Comput. Chem.

Author:

El Merbouh B.¹,Bourjila M.¹,Tijar R.¹,El Bouzaidi R. Drissi¹²,El Gridani A.¹,El Mouhtadi M.¹

Affiliation:

1. Laboratoire de chimie physique, Faculté des Sciences, B.P. 8106, Université Ibn Zohr, 80000, Agadir, Maroc, Morocco

2. Centre Régional des Métiers de L'Education et de la Formation (CRMEF), Souss Massa Daraa, Inezgane, Maroc, Morocco

Abstract

The genetic algorithm based on the Multi-Niche Crowding (MNC) method is used with the semi-empirical methods AM1 and PM3 in order to scan the potential energy surface (PES) of neutral and protonated glycine. The algorithm is implemented as a package of programs interfaced with MOPAC and piloted by scripts. Both methods AM1 and PM3 located six minima on the PES of neutral glycine and seven on the protonated glycine one, of which three are those of the N -protonated form and four of the O -protonated one.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0219633614500679

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