共 50 条
- [31] QM/MM Molecular Dynamics Simulations Revealed Catalytic Mechanism of Urease JOURNAL OF PHYSICAL CHEMISTRY B, 2022, 126 (10): : 2087 - 2097
- [32] Insights into reactions in aqueous solution from adaptive QM/MM simulations with AMBER ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243
- [33] QM/MM simulations of TADF materials ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2017, 253
- [36] Chaperoned alchemical free energy simulations: A general method for QM, MM, and QM/MM potentials JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (20): : 9450 - 9453
- [37] Electrostatics and boundary condition for QM/MM simulations ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 32 - 32
- [39] QM/MM simulations of polyols in aqueous solution JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 729 (1-2): : 47 - 52