Molecular dynamics simulation on BPTI (biovine pancreatic trypsin inhibitor) aqueous solution has been performed for the first time in terms of the atom-bond electronegativity equalization method fused with molecular mechanics (ABEEM/MM). The simulated parameters including ABEEM parameters and force field parameters have been tested. Some structural properties including root-mean-square deviations of atomic coordinates and radial distribution functions were studied by ABEEM/MM fluctuating charge method. The results demonstrate that this model can obtain reasonable structural properties compared with experimental crystal data. The radial distribution functions indicate that ABEEM/MM method can well embody the electrostatic polarizations between protein molecule and its surrounding solvent waters.
GUAN QingMei CUI BaoQiu ZHAO DongXia GONG LiDong YANG ZhongZhi
The stereoselectivity of some Diels-Alder reactions was investigated by means of ABEEM-oTr model. Combined with local hard-soft and acid-base （HSAB） principle, we made reasonable explanation by calculating local softness of atom and bond regions for the stereoselectivity of four Diels-Alder reactions involving cyclopentadiene.
