机译:Fenton衍生的OH自由基可使MPnS酶将2-羟基乙基膦酸酯转化为甲基膦酸酯:从头算QM / MM MD模拟获得的见解
Xiamen Univ, Coll Chem & Chem Engn, State Key Lab Phys Chem Solid Surfaces, Xiamen 360015, Fujian, Peoples R China|Xiamen Univ, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 360015, Fujian, Peoples R China;
Xiamen Univ, Coll Chem & Chem Engn, State Key Lab Phys Chem Solid Surfaces, Xiamen 360015, Fujian, Peoples R China|Xiamen Univ, Coll Chem & Chem Engn, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 360015, Fujian, Peoples R China;
Univ Barcelona, Dept Quim Inorgan & Organ, Marti i Franques 1, E-08028 Barcelona, Spain|Univ Barcelona, IQTCUB, Marti i Franques 1, E-08028 Barcelona, Spain|ICREA, Passeig Lluis Co 23, Barcelona 08020, Spain;
Zhengzhou Univ, Coll Chem & Mol Engn, Zhengzhou 450001, Henan, Peoples R China;
Hebrew Univ Jerusalem, Inst Chem, IL-9190407 Jerusalem, Israel;
机译:芬顿衍生的OH基团使得MPNS酶使2-羟乙基膦酸酯转化为甲基膦酸酯:来自AB Initio QM / MM MD模拟的见解
机译:从头算量子化学计算和QM / MM分子动力学模拟对色氨酸进行自由基介导氧化的机理研究
机译:高血压调节剂血管紧张素转化酶的QM / MM研究和MD模拟
机译:关于液态水的结构:从头开始的QM / MM MD模拟研究
机译:通过可见光促进的酶活性位点外和内部的可见光促进的自由基过程实现的不对称生物催化方法
机译:Born-Oppenheimer从头算起QM / MM酶反应的分子动力学模拟
机译:芬顿衍生的OH基团使得MPNS酶使2羟乙基膦酸酯转化为甲基膦酸盐:AB Initio QM / MM MD模拟的见解