报告题目：Recent Advances in Quantum Fragmentation Approach to Large Molecules and Condensed-Phase Systems

报告人：何 晓 教授

邀请人：马会利 副教授

报告时间：2022年11月24日（星期四）10:00

报告形式：腾讯会议（会议号码：623-930-148）

报告摘要

The major computational limitation of conventional ab initio methods is the scaling problem, because the cost of ab initio calculation scales as nth power or worse with the system size. In the past two decades, the fragmentation method has opened a new door for the development of quantum mechanical (QM) methods and their applications to large molecules. In this talk, I will describe the electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method we recently developed for QM applications on biomolecular systems. By introducing the electrostatic embedding field for each fragment calculation and reducing the computational cost for long-range two-body QM interactions, the EE-GMFCC approach is capable of accurately reproducing the molecular properties (such as dipole moment, electron density, and electrostatic potential), the total energy, and electrostatic solvation energy from full system QM calculations for proteins. The EE-GMFCC method has been applied for protein structure optimization, vibrational spectrum calculation, protein-ligand binding affinity prediction, protein NMR chemical shift calculation, and ab initio molecular dynamics simulation of large systems.

个人简介

何晓，华东师范大学，化学与分子工程学院教授，博士生导师。2003和2006年分别在南京大学获得学士和硕士学位；2010年在美国佛罗里达大学获得博士学位；2011-2012年在美国伊利诺伊大学香槟分校从事博士后研究。研究领域为理论与计算化学，研究方向包括复杂分子体系的量子分块方法，密度泛函方法的发展，主要应用于生物大分子和凝聚态体系的第一性原理分子动力学模拟，药物设计和生物酶分子设计。在Nat. Comput. Sci.（1）、PNAS（3）、Nat. Commun.（2）、J. Am. Chem. Soc.（5）、Angew. Chem. Int. Ed.（7）、Acc. Chem. Res.（2）、Cell Research（1）、Chem. Sci.（2）、J. Med. Chem.（1）等重要学术期刊发表SCI论文130余篇，总被引4500余次，3篇文章入选全球ESI 1%高被引论文。曾获得国家优秀青年科学基金项目与中国化学会唐敖庆理论化学青年奖。现任中国化学会计算（机）化学专业委员会委员，中国化学会理论化学青年委员会委员，J. Chem. Inf. Model.期刊的顾问编委。