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Lysinium, argininum, glutamate, and aspartate ions in water solution
Author(s) -
Ranghino Graziella,
Clementi Enrico,
Romano Silvano
Publication year - 1983
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360220603
Subject(s) - chemistry , solvation , ion , ab initio , monte carlo method , computational chemistry , atom (system on chip) , molecule , solvation shell , organic chemistry , statistics , mathematics , computer science , embedded system
SCF‐LCAO‐MO ab initio calculations were carried out for the interaction between a charged amino acid and a water molecule. The results obtained were fitted by an analytical potential function of the atom–atom type, and the corresponding potential surfaces were examined by means of orientationally optimized isoenergy contour maps. Monte Carlo simulations were also carried out on a few selected solute–water clusters at T = 300 K, in order to obtain insight into the solvation structure.