Citation: Qing Mei Guan, Dong Xia Zhao, Zhong Zhi Yang. An investigation of crambin and BPTI based on ABEEM/MM model[J]. Chinese Chemical Letters, ;2007, 18(12): 1554-1556. doi: 10.1016/j.cclet.2007.07.029 shu

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

Department of Chemistry, Liaoning Normal University, Dalian 116029, China

Received Date: 23 April 2007

Fund Project: We are grateful to the National Natural Science Foundation of China (No.20633050 and 20403007).

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.
- ABEEM/MM method,
- Crambin,
- BPTI,
- Molecular dynamics simulations
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