An investigation of crambin and BPTI based on ABEEM/MM model

作者：Guan, Qing Mei; Zhao, Dong Xia^*; Yang, Zhong Zhi

来源：Chinese Chemical Letters, 2007, 18(12): 1554-1556.

DOI：10.1016/j.cclet.2007.07.029

• ABEEM/MM method
• crambin
• BPTI
• molecular dynamics simulations

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.

• 出版日期2007-12
• 单位辽宁师范大学