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- Group Seminar and Journal Club 2017 - NEW!
- Group Seminar and Journal Club 2016 - NEW!
- Group Seminars and Journal Clubs - 2016
- Installing PyMol from MacPorts
- How to calculate ROC curves
- MIPGen
- Small Molecule Dihedrals Parametrization
- Gaussian 09 and Antechamber12
- Organic solvent boxes
- Parametrize new ligands for AMBER and CHARMM
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2010. Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study. Journal of molecular modeling. 16(11):1753-1764. Abstract
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2004. Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis. Journal of medicinal chemistry. 47(18):4471-4482. Abstract
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2003. QSAR study of dual cyclooxygenase and 5-lipoxygenase inhibitors 2,6-di-tert-butylphenol derivatives. Bioorganic & medicinal chemistry. 11(19):4207-4216. Abstract