摘要
建立应用于多肽和蛋白质模拟的ABEEM/MM浮动电荷力场.利用该模型和参数,对实际蛋白质分子Cramb in(植物种子中的一种小的蛋白质)进行模拟,得到了满意的结果,为其更广泛的应用开辟了道路.
The ABEEM/MM model（atom-bond electronegativity equalization method fused into molecular mechanics） is built for protein. The Lennard-Jones and torsional parameters were optimized to be consistent with the ABEEM/MM fluctuating charge electrostatic potential. The ABEEM/MM fluctuating charge model reproduces both the peptide conformational energies and structures with a satisfactory accuracy but in a low computer cost. We applied it to a reaslistic protein （crambin） to test our model and the parameters. The results of energy minimizations of crambin demonstrate that using our model can obtain more reasonable structural properties than using other force fields listed in this letter comparing with experimental crystal data.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2005年第12期2345-2347,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20373021
20073018)资助
关键词
原子-键电负性均衡方法
分子力场
CRAMBIN
Atom-bond electronegativity equalization method （ ABEEM ）
Molecular mechanics （ MM ）
Crambin
