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。
2
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 。
3
Developing accurate and efficient free-energy algorithms and applying them in structural biology to study protein folding, protein-ligand interactions and the related diseases.