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- Group Seminar and Journal Club 2017 - NEW!
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- Installing PyMol from MacPorts
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- Parametrize new ligands for AMBER and CHARMM
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2007. Derivation of distributed models of atomic polarizability for molecular Simulations. Journal of Chemical Theory and Computation. 3(6):1901-1913. Abstract
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2003. Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. Journal of Computational Chemistry. 24(10):1263-1275. Abstract
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2003. Transferability of fragmental contributions to the octanol/water partition coefficient: An NDDO-based MST study. Journal of Computational Chemistry. 24(1):32-45. Abstract