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 exp...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
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.
