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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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- Small Molecule Dihedrals Parametrization
- Gaussian 09 and Antechamber12
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- Parametrize new ligands for AMBER and CHARMM
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2011. First asymmetric cascade reaction catalysed by chiral primary aminoalcohols. Organic & biomolecular chemistry. 9(14):5079-5085. Abstract
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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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2009. The impact of monovalent ion force field model in nucleic acids simulations. Physical chemistry chemical physics : PCCP. 11(45):10596-10607. Abstract
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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
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1989. Structure-activity relationships of H2-receptor histamine antagonists based on quantum chemical methods. Progress in clinical and biological research. 291:373-376.