Intermolecular interactions of small biologically active molecules: acetone, methylamine and water; methyl phosphate, water and divalent ions; phenol and water; N-Ac-l-Gly-NH-Me and water

By using quantum mechanical methods, ab initio molecular orbital computations have been carried out on a variety of small biologically active molecules. Since all living processes occur in the aqueous environment, it is necessary to investigate the effects of water solvation when exploring a biological molecule [Comput. Meth. Sci. Technol. 4 (1998) 25, J. Chem. Phys. 117 (2002) 4720]. First, the reactant complex of acetone and methylamine …