Mobley, David L. - University of California, Irvine

个人简介

Hewlett-Packard Outstanding Junior Faculty Award, American Chemical Society, 2009

研究领域

Chemical Biology/Physical Chemistry and Chemical Physics/Theoretical and Computational

近期论文

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L. Wang et al., "Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field", in J. Am. Chem. Soc. (in press). (DOI). A. S. Paluch, S. Parameswaran, and D. L. Mobley, "Predicting the excess solubility of acetanilide, acetaminophen, phenacetin, benzocaine and caffeine in binary water/ethanol mixtures via molecular simulation", in J. Chem. Phys. 142:044508 (2015). (DOI). S. Parameswaran and D. L. Mobley, "Box size effects are negligible for solvation free energies of neutral solutes", J. Comput. Aided Mol. Design., in J. Comput. Aided Mol. Design 28:825-829 (2014). (DOI). D. L. Mobley and J. P. Guthrie, "FreeSolv: A database of experimental and calculated hydration free energies, with input files", in J. Comput. Aided Mol. Design 28(7):711-720 (2014). (DOI, FreeSolv Database). C. J. Fennell, K. L. Wymer, and D. L. Mobley, "A fixed-charge model for alcohol polarization in the condensed phase, and its role in small molecule hydration", in J. Phys. Chem. B 118(24):6438-6446 (2014). (DOI, hydroxynator.py, hydroxynator.pl). D. L. Mobley, S. Liu, N. M. Lim, K. L. Wymer, A. L. Perryman, S. Forli, N. Deng, J. Su, K. Branson, A. J. Olson, "Blind prediction of HIV integrase binding from the SAMPL4 challenge", in J. Comput. Aided Mol. Design 28(4):327-345 (2014) (DOI) D. L. Mobley, K. L. Wymer, N. M. Lim, and J. P. Guthrie, "Blind prediction of solvation free energies from the SAMPL4 challenge", in J. Comput. Aided Mol. Design 28:135-150 (2014) (DOI) H. S. Muddana, A. T. Fenley, D. L. Mobley, M. K. Gilson, "The SAMPL4 host-guest blind prediction challenge: an overview", in J. Comput. Aided Mol. Design 28(4):305-317 (2014) (DOI) T. S. Peat, O. Dolezal, J. Newman, D. L. Mobley, J. J. Deadman, "Interrogating HIV integrase for compounds that bind -- a SAMPL4 challenge.", in J. Comput. Aided Mol. Design 28:347-362 (2014) (DOI) Y-C. Zheng, Y-C. Duan, J.-L. Ma, R.-M. Xu, X. Zi, W.-L. Lv, M.-M. Wang, X.-W. Ye, S. Zhu, D. L. Mobley, Y. Zhu, J.-W. Wang, J.-F. Li, Z.-R. Wang, W. Zhao, H.-M. Zhao, "Triazole-dithiocarbamate based, selective LSD1 inactivators inhibit gastric cancer cell growth, invasion, and migration," in J. Med. Chem. 56(21):8543-8560 (2013). (DOI) G. J. Rocklin, D. L. Mobley, K. A. Dill, and P. H. Hünenberger, "Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for finite-size effects", in J. Chem. Phys. 139(18):184103 (2013). (DOI). Cover article and highlighted article for J. Chem. Phys. S. Liu, Y. Wu, T. Lin, R. Abel, J. Redmann, C. M. Summa, V. R. Jaber, N. M. Lim, and D. L. Mobley, "Lead Optimization Mapper: Automating free energy calculations for lead optimization", in J. Comput. Aided Mol. Design 27(9):755-770 (2013). (DOI, LOMAP tool and source code). G. J. Rocklin, S. E. Boyce, M. Fisher, I. Fish, D. L. Mobley, B. K. Shoichet, and K. A. Dill, "Blind prediction of charged ligand binding affinities in a model binding site," J. Mol. Biol. 425(22):4569-4583 (2013). (DOI). Highlighted by Faculty of 1000 Prime (Access the recommendation on F1000Prime). A. Thaxton, S. Izenwasser, D. Wade, E. D. Stevens, D. L. Mobley, V. Jaber, S. A. Lomenzo, and M. L. Trudell, "3-Aryl-3-arylmethoxyazetidines. A new class of high affinity ligands for monoamine transporters," in Bioorg. Med. Chem. Lett. 23:4404 (2013). (DOI). J. D. Chodera and D. L. Mobley, "Entropy-enthalpy compensation: Role and ramifications in biomolecular ligand recognition and design", in Ann. Rev. Biophys. 42:141 (2013). (DOI). G. J. Rocklin, D. L. Mobley, and K. A. Dill, "Calculating the sensitivity and robustness of binding free energy calculations to force field parameters", in J. Chem. Theory Comput. 9:3072 (2013). (DOI). G. J. Rocklin, D. L. Mobley, and K. A. Dill, "Separated topologies - A method for relative binding free energy calculations using orientational restraints", in J. Chem. Phys. 138:085104 (2013). (DOI). M. R. Shirts and D. L. Mobley, "An introduction to best practices in free energy calculations", in Biomolecular Simulations: Methods and Protocols, Methods in Molecular Biology 924:271-311 (2013). (DOI.)