分子对接与分子动力学计算模拟概论

Progress in Molecular Docking and Molecular Dynamics Simulation

随着现代生命科学的快速发展,计算生物学已逐步成为现代生命科学研究的核心学科和方法之一。计算生物学从蛋白质序列预测蛋白质三维结构以及动力学特征,到研究生物大分子结构与功能的关系、生物大分子之间相互作用以及生物大分子与配体的相互作用,促进了蛋白质工程、蛋白质设计和计算机辅助药物设计的发展。

With the rapid development of modern life science,computational biology has gradually become one of the core disciplines and methods of modern life science research.Computational biology predicts the three-dimensional structure and dynamic characteristics of proteins from protein sequence to study the relationship between the structure and function of biological macromolecules,the interaction between biological macromolecules and ligands,and promotes the development of protein engineering,protein design and computer-aided drug design.