»ã±¨±êÌâ(Title)£º´ó·Ö×ÓºÍÄý¾Û̬ϵͳµÄÁ¿×Ó·Ö¿é²½ÖèнøÕ¹£¨Recent Advances in Quantum Fragmentation Approach to Large Molecules and Condensed-Phase Systems£©

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»ã±¨¹¦·ò(Time)£º2023Äê10ÔÂ12ÈÕ(ÖÜËÄ) 18:00

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Ô¼ÇëÈË(Inviter)£ºÀîÓÀÀÖ ¸±½ÌÊÚ

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ÌáÒª(Abstract)£º

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.