研究蛋白质与相应配体分子复合物的结构及配体与蛋白质的相互作用对阐明蛋白质的结构、功能、作用机制和药物设计具有重要的指导意义。
The complex structure of protein and its ligand is important for clarifying the function and action mechanisms of protein and useful for drug design.
通过分子转换法，使蛋白质分子(包括水分子)与配体小分子之间的相互作用逐渐减弱(或增强)至完全消失(或完全出现)。
By the molecular transformation method, the interactions between protein (plus solvent) and its ligand are gradually decreased (or increased) into a non - interacting (or full interacting) state.
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。
Developing accurate and efficient free-energy algorithms and applying them in structural biology to study protein folding, protein-ligand interactions and the related diseases.
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