Molecular dynamics simulation studies on crambin,BPTI(298 K,in vacuo)have been performed by ABEEM/MM method.Some structural properties were discussed.The results show fair consistency with those from X-ray experiment....Molecular dynamics simulation studies on crambin,BPTI(298 K,in vacuo)have been performed by ABEEM/MM method.Some structural properties were discussed.The results show fair consistency with those from X-ray experiment.Moreover,ABEEM/MM model can properly describe the interactions of hydrogen bond of protein systems.展开更多
基金the National Natural Science Foundation of China(No.20633050 and 20403007)
文摘Molecular dynamics simulation studies on crambin,BPTI(298 K,in vacuo)have been performed by ABEEM/MM method.Some structural properties were discussed.The results show fair consistency with those from X-ray experiment.Moreover,ABEEM/MM model can properly describe the interactions of hydrogen bond of protein systems.
