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- Group Seminar and Journal Club 2017 - NEW!
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- Group Seminars and Journal Clubs - 2016
- Installing PyMol from MacPorts
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- MIPGen
- Small Molecule Dihedrals Parametrization
- Gaussian 09 and Antechamber12
- Organic solvent boxes
- Parametrize new ligands for AMBER and CHARMM
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2006. Nature of base stacking: reference quantum-chemical stacking energies in ten unique B-DNA base-pair steps. Chemistry (Weinheim an der Bergstrasse, Germany). 12(10):2854-2865. Abstract
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2013. Assessing the accuracy and performance of implicit solvent models for drug molecules: Conformational ensemble approaches. Journal of Physical Chemistry B. 117:5950-5962.
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2005. Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study Chemistry (Weinheim an der Bergstrasse, Germany). 11(17):5062-5066. Abstract