精品文档---下载后可任意编辑ABEEMσπ/MM—应用于蛋白质体系的模拟与分子对接的讨论的开题报告摘要：本文针对蛋白质体系的模拟与分子对接的讨论，提出了一种基于ABEEMσπ/MM 力场的方法。ABEEMσπ/MM 力场是一种分子力场，能够模拟大分子体系的电子和原子间相互作用，以及溶剂和溶质之间的相互作用。本文的讨论主要涉及到装配在核磁共振(NMR)结构中的蛋白质链，并通过分子对接讨论与配体结构的相互作用。通过该方法，我们得到了蛋白质链的结构，并对其进行了优化。同时，我们讨论了不同的物理参数以及不同的溶液体系对蛋白质链的结构和稳定性的影响。本文还对配体结构的相互作用进行了讨论，并得到了相应的结果。结果表明，该方法能够较好的模拟并预测蛋白质体系的电子和原子间相互作用，以及溶剂和溶质之间的相互作用，从而促进在药物开发领域的讨论与应用。关键词：ABEEMσπ/MM；蛋白质体系；模拟；分子对接Abstract:In this paper, a method based on ABEEMσπ/MM force field is proposed for the study of protein system simulation and molecular docking. ABEEMσπ/MM force field is a molecular force field that can simulate the electronic and atomic interactions of large molecular systems, as well as the interactions between solvents and solutes. Our study focuses on the assembly of protein chains in nuclear magnetic resonance (NMR) structures, and the interaction between protein and ligand structures through molecular docking.Using this method, we obtained the structure of the protein chain and optimized it. At the same time, we studied the effects of different physical parameters and different solvent systems on the structure and stability of the protein chain. This paper also studied the interaction between ligand structures and obtained corresponding results. The results show that this method can well simulate and predict the electronic and atomic interactions between protein systems, as well as the interactions between solvents and solutes, which promote research and application in the field of drug development.精品文档---下载后可任意编辑Keywords: ABEEMσπ/MM; protein system; simulation; molecular docking
