共 50 条
- [1] Understanding metalloenzyme catalysis with QM/MM free energy simulations ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
- [2] Chaperoned alchemical free energy simulations: A general method for QM, MM, and QM/MM potentials JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (20): : 9450 - 9453
- [7] QM/MM MD and free energy simulations of serine carboxyl proteases ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
- [8] pKa calculations in solution and proteins with QM/MM free energy perturbation simulations:: A quantitative test of QM/MM protocols JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (37): : 17715 - 17733
- [10] Enhancing QM/MM indirect free energy simulations with intramolecular force matching ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 254