Open AccessImplementação dos parâmetros da quitosana no campo de força OPLS-AA para simulações da quitosana por dinâmica molecular
Author(s) -
Lourival Rodrigues de Sousa Neto,
Roberto Ribeiro Faria,
Victor de Sousa Batista,
Keli Cristina Barbosa dos Reis,
Eduardo de Faria Franca
Publication year - 2020
Language(s) - English
Resource type - Conference proceedings
DOI - 10.21826/viiiseedmol2020174
Subject(s) - opls , force field (fiction) , molecular dynamics , chitosan , atomic force microscopy , chemistry , biopolymer , materials science , nanotechnology , computational chemistry , physics , polymer , organic chemistry , quantum mechanics , water model
In this work, the molecular dynamics of the finite biopolymer of chitosan in the force field OPLS-AA was made. DFT calculations for structural optimization were performed in the ORCA program with the B3LYP functional and 6-31G base function. The partial atomic charges of Chitosan were obtained by the RESP methodology. The molecular structure of chitosan was structurally evaluated in terms of RMSD and ring overlap. A comparison between the chitosan parameters in OPLS-AA and GROMOS53a6 force-field indicated that in OPLS-AA energy and structural stability are achieved more quickly. The results obtained are in accordance with reports in the literature for this molecule in the GROMOS53A6 force field.