Symmetrical diynes were synthesized by ligand-free copper-catalyzed homocoupling reaction.
通过无配体的铜催化均偶联反应合成对称二炔。
Molecular dynamics simulation and thermodynamic integration method were used to calculate the absolute binding free energy of the protein- ligand complex.
介绍了用分子动力学模拟与热力学积分法相结合 ，模拟蛋白质与配体的绝对结合自由能的方法 。
Developing accurate and efficient free-energy algorithms and applying them in structural biology to study protein folding, protein-ligand interactions and the related diseases.
研究开发高效、准确的自由能运算方法用来研究蛋白质折叠、蛋白质与配体之间的相互作用，以及一些相关疾病。
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