International symposium CACR-96 (Computer assistance to chemical research), Book of Abstracts. p.75 (1996)
ABSTRACT. We calibrated MM parameters with respect to a number of boron compounds containing oxygen atoms; the force field is based on CHARMM "purely organic" force field. The MM calculation for 21 organoboron compounds (12 structures with three-coordinated boron, 8 structures with four-coordinated boron and a structure with both coordination numbers) and a number of inorganic compounds (the most of them include boron of both coordination numbers simultaneously) is in good agreement with experimental data. The average (RMS) root-mean-square deviation calculation-experiment (X-ray data) is 0.02 A in bond lengths, 2 deg in bond angles, and 5 deg in torsion angles. Using the force field developed, we investigated the influence of stereochemical details on the formation and stability of boronic acid complexes with organic hydroxy compounds).