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Molecular Modeling for Nanomaterial-Biology Interactions: Opportunities, Challenges, and Perspectives Casalini, Tommaso; Limongelli, Vittorio; Schmutz, Mélanie; Som, Claudia; ... Perale, Giuseppe 2019
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Targeting HDAC6 with chemical modulators: catalytic inhibition and beyond Deschamps, Nathalie 2018
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Nonuniform Continuum Model for Solvatochromism Based on Frozen-Density Embedding Theory Shedge, Sapana; Wesolowski, Tomasz Adam 2014
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The cardiac hERG channel: a multiple approach for a better understanding of the Long QT Syndrome Sintra Grilo, Liliana 2010
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Development and validation of target-based drug design tools: virtual screening of monoamine oxidase inhibitors Bravo, Juan 2009
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Rational design of new protein kinases inhibitors of pharmaceutical interest Bortolato, Andrea 2008
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Exploring structure and plasticity of tyrosine kinase domains for drug discovery Moretti, Loris 2007
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Ab Initio and DFT Gas Phase Investigations of the C7H11+ Potential Energy Surfaces of Bicyclobutonium Species and Related Carbocations Fuchs, Jean-François; Mareda, Jiri 2005
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Modeling of Solvolysis Reaction Mechanism for Cation-Olefin Cyclizations Bollot, Guillaume; Fouillet, Céline; Mareda, Jiri 2005
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Protonated Cyclopropane as an Intermediate in Cation-Olefin Cyclizations. Ab initio and Density Functional Theory Investigations Fouillet, Céline; Mareda, Jiri 2002