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Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge.

, , , , , , , , , , , и . J. Comput. Aided Mol. Des., 30 (11): 989-1006 (2016)

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Yihan Huang

Yihan Liu

Hua Shao

Li Shao

Hua Shao

 

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An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis., , , , и . J. Comput. Chem., 28 (5): 839-856 (2007)Combined QM/MM Studies of Binding Effect of Cytochrome P450cam to Putidaredoxin., , , и . BIOCOMP, стр. 391-398. CSREA Press, (2006)Q-Chem 2.0: a high-performance ab initio electronic structure program package., , , , , , , , , и 26 other автор(ы). J. Comput. Chem., 21 (16): 1532-1548 (2000)Effective fragment potential method in Q-CHEM: A guide for users and developers., , , , , , , , и . J. Comput. Chem., 34 (12): 1060-1070 (2013)Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations., , , , и . BIBE, стр. 614-619. IEEE Computer Society, (2007)Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential., , , и . J. Comput. Chem., 26 (12): 1270-1278 (2005)Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge., , , , , , , , , и 2 other автор(ы). J. Comput. Aided Mol. Des., 30 (11): 989-1006 (2016)