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Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations.

M. Freindorf, M. Jones, Y. Shao, J. Kong, and T. Furlani. BIBE, page 614-619. IEEE Computer Society, (2007)

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Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential.M. Freindorf, Y. Shao, T. Furlani, and J. Kong. Journal of Computational Chemistry, 26 (12): 1270-1278 (2005)Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections.F. IV, G. König, F. Tofoleanu, J. Lee, A. Simmonett, Y. Shao, J. Ponder, and B. Brooks. Journal of Computer-Aided Molecular Design, 30 (11): 1087-1100 (2016)Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations.M. Freindorf, M. Jones, Y. Shao, J. Kong, and T. Furlani. BIBE, page 614-619. IEEE Computer Society, (2007)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.G. König, F. IV, J. Huang, A. Simmonett, F. Tofoleanu, J. Lee, P. Dral, S. Prasad, M. Jones, Y. Shao and 2 other author(s). Journal of Computer-Aided Molecular Design, 30 (11): 989-1006 (2016)Combined QM/MM Studies of Binding Effect of Cytochrome P450cam to Putidaredoxin.M. Freindorf, Y. Shao, J. Kong, and T. Furlani. BIOCOMP, page 391-398. CSREA Press, (2006)Q-Chem 2.0: a high-performance ab initio electronic structure program package.J. Kong, C. White, A. Krylov, D. Sherrill, R. Adamson, T. Furlani, M. Lee, A. Lee, S. Gwaltney, T. Adams and 26 other author(s). Journal of Computational Chemistry, 21 (16): 1532-1548 (2000)Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity.Y. Jung, Y. Shao, and M. Head-Gordon. Journal of Computational Chemistry, 28 (12): 1953-1964 (2007)Effective fragment potential method in Q-CHEM: A guide for users and developers.D. Ghosh, D. Kosenkov, V. Vanovschi, J. Flick, I. Kaliman, Y. Shao, A. Gilbert, A. Krylov, and L. Slipchenko. Journal of Computational Chemistry, 34 (12): 1060-1070 (2013)Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks.C. Saravanan, Y. Shao, R. Baer, P. Ross, and M. Head-Gordon. Journal of Computational Chemistry, 24 (5): 618-622 (2003)An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis.R. Jr., R. Steele, Y. Rhee, Y. Shao, and M. Head-Gordon. Journal of Computational Chemistry, 28 (5): 839-856 (2007)

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Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations.

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copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations.

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Large-Scale QM/MM Calculations of Electronic Excitations in Yellow Protein: Toward Petascale Level of Protein Calculations.