课题组主页 (Main Page)：http://sun.sjtu.edu.cn


1982年四川大学化学系理学学士

1985年四川大学化学系物理化学硕士

1986年四川大学化学系任教

1986-1990年美国华盛顿大学物理化学博士

1990-2003年美国MSI、Pfizer、ATI等公司研究员、高级研究员、首席研究员

2003年上海交通大学教授



研究方向——————————————————————

计算化学是当前发展最快的学科之一。用理论计算方法在从微观到介观的尺度上进行分子设计，可以解释和预测物质的宏观现象，从而加速新材料、药物分子的开发。课题组从2003年6月开始组建。现已形成一个包括硕士生、博士生、博士后研究员在内的科研梯队。实验室配备了先进的计算设备，承担着多项包括国家自然科学基金项目在内的科研项目。课题组研究的重点是分子力学力场方法。以此为核心，课题组探索多层次理论计算方法（量子化学，分子动力学，蒙特卡洛方法）在化工、材料及生物药物分子设计领域里的应用，并在这一过程中修改和发展计算方法。

Outline of Research ————————————

Computational chemistry is currently one of the most exiting research fields. Using computational methods to study molecular behaviors at microscopic level provides powerful means to explain and to predict macroscopic properties, which could significantly speed up discovery of new material and drug molecules. Established in 2003, this group consists of one faculty member and about a dozen graduate and postdoctoral students. The laboratory is well equipped with advanced computational facilities. Their research projects are funded by Chinese Nature Science Foundation and several government and industry organizations. Their main focus is on molecular force field method. Associated with it, this group is exploring multi-scale simulation techniques and their applications in both material and life sciences.



在研项目——————————————————————

创制新一代可迁移、可扩展分子力场的基础研究

化学势的第一原理计算及其在化工材料领域里的应用

磷酸酶抑制剂的药理及计算机辅助药物设计方法的研究

分子筛里石油气体分子的扩散、吸附和催化反应的理论表征及预测

高能材料物理性质的理论计算


Research projects —————————————

Study on a new generation of transferable, extensible molecular force field.
Methods of computing chemical potentials and their applications in chemical engineering.
The mechanism of the phosphatase and related computer-aid drug designs.
Theoretic studies of diffusion, adsorption and catalytic reactions of gas molecules in zeolites.
Prediction of physical properties of high energy materials.


课题组成员 (Group Memebrs) ————————————

熊振海博士，博士后，zhenghai@sjtu.edu.cn

武传杰，博士生，wu_chuanjie@yahoo.com.cn

鲍晓光，博士生，xgbao1980@126.com

李晓峰，博士生，knifeli@sjtu.edu.cn

杨静，博士生，yangjing121@163.com

戴建兴，硕士生，jxdai@sjtu.edu.cn

王喜军，硕士生，wangxj@sjtu.edu.cn



联系方法 (Contact Info) ———————————————

Telephone: +86 21 5474 8987

Facismile: +86 21 5474 1297
E-Mail: huaisun@sjtu.edu.cn
web： http://sun.sjtu.edu.cn