Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, AB, Canada.
Methods Mol Biol. 2024;2714:127-141. doi: 10.1007/978-1-0716-3441-7_7.
In the current drug development process, molecular dynamics (MD) simulations have proven to be very useful. This chapter provides an overview of the current applications of MD simulations in drug discovery, from detecting protein druggable sites and validating drug docking outcomes to exploring protein conformations and investigating the influence of mutations on its structure and functions. In addition, this chapter emphasizes various strategies to improve the conformational sampling efficiency in molecular dynamics simulations. With a growing computer power and developments in the production of force fields and MD techniques, the importance of MD simulations in helping the drug development process is projected to rise significantly in the future.
在当前的药物研发过程中，分子动力学（MD）模拟已被证明非常有用。本章概述了 MD 模拟在药物发现中的当前应用，从检测蛋白质可成药性位点和验证药物对接结果，到探索蛋白质构象和研究突变对其结构和功能的影响。此外，本章还强调了各种提高分子动力学模拟构象采样效率的策略。随着计算机能力的不断提高，以及力场和 MD 技术的不断发展，MD 模拟在帮助药物研发过程中的重要性预计将在未来显著提升。
