共 50 条
- [41] Ab Initio QM/MM Excited-State Molecular Dynamics Study of Coumarin 151 in Water SolutionINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2009, 109 (10) : 2308 - 2318Kina, DaisukeArora, PoojaNakayama, AkiraNoro, TakeshiGordon, Mark S.Taketsugu, Tetsuya
- [42] Ranking of zinc binders for histone deacetylases with ab initio QM/MM molecular dynamics simulations and umbrella samplingABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243Gong, WenjingWu, RuiboZhang, Yingkai
- [43] COMP 387-Born-Oppenheimer ab initio QM/MM molecular dynamics simulations of enzyme reactionsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236Zhang, YingkaiHu, PoWang, Shenglong
- [44] The hydration structures of F- and Cl- investigated by ab initio QM/MM molecular dynamics simulationsPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2003, 5 (02) : 357 - 362Tongraar, ARode, BM
- [45] Role of the catalytic triad and oxyanion hole in acetylcholinesterase catalysis: An ab initio QM/MM studyJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (35) : 10572 - 10577Zhang, YKKua, JMcCammon, JA
- [46] Ab initio QM/MM molecular dynamics simulation of preferential K+ solvation in aqueous ammonia solutionPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (02) : 411 - 416Tongraar, ARode, BM
- [47] Correlated ab initio QM/MM studies on enzymesABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2005, 230 : U2869 - U2869Thiel, W
- [48] Ab initio QM/MM modeling of the hydroxylation step in p-hydroxybenzoate hydroxylaseJOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (09): : 2118 - 2126Ridder, LHarvey, JNRietjens, IMCMVervoort, JMulholland, AJ
- [49] Accelerating ab initio QM/MM computations using a Supercharger QM moduleABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 246Naidoo, Kevin J.Fernandes, KyleRenison, Alicia
- [50] Increasing the Time Step with Mass Scaling in Born-Oppenheimer Ab Initio QM/MM Molecular Dynamics SimulationsJOURNAL OF COMPUTATIONAL CHEMISTRY, 2009, 30 (16) : 2706 - 2711Zheng, HanWang, ShenglongZhang, Yingkai