da Costa Ludwig, Zelia M.
Georg, Herbert C.
Total Authors: 5
 Univ Fed Juiz de Fora, Dept Fis, BR-36036330 Juiz De Fora, MG - Brazil
 Univ Sao Paulo, Inst Fis, Rua Matao 1371, Cidade Univ, BR-05508090 Sao Paulo, SP - Brazil
 Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go - Brazil
Total Affiliations: 3
JOURNAL OF MOLECULAR LIQUIDS;
DEC 1 2020.
Web of Science Citations:
Amino acids exhibit their most important properties in aqueous environment in physiological conditions. These properties are related to their structural changes in water. Although several studies have been performed earlier for obtaining the structure of alanine in a solvent environment, an explicit consideration of the solvent molecular system is still in need. This work uses a Free Energy Gradient method to obtain the structures of a la nine with an explicit consideration of the water environment. This is combined with a QM/MM method. Next, the electronic and vibrational properties of L-Alanine in water solution at different pH scales are obtained. The equilibrium structures of L-alanine are obtained in its neutral, anionic and cationic form. A systematic study of the solute-solvent hydrogen bonds was performed to predict the stability of neutral and charged L-alanine molecules. Quantum mechanical calculations were also performed to obtain the infrared spectrum, pH induced changes and to predict NMR parameters such as chemical shifts, magnetic shieldings and spin-spin coupling constants. (C) 2020 Elsevier B.V. All rights reserved. (AU)