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Open Access Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems

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The Laboratory of Computational Chemistry and Biochemistry is active in the development and application of first-principles based simulations of complex chemical and biochemical phenomena. Here, we review some of our recent efforts in extending these methods to larger systems, longer time scales and increased accuracies. Their versatility is illustrated with a diverse range of applications, ranging from the determination of the gas phase structure of the cyclic decapeptide gramicidin S, to the study of G protein coupled receptors, the interaction of transition metal based anti-cancer agents with protein targets, the mechanism of action of DNA repair enzymes, the role of metal ions in neurodegenerative diseases and the computational design of dye-sensitized solar cells. Many of these projects are done in collaboration with experimental groups from the Institute of Chemical Sciences and Engineering (ISIC) at the EPFL.

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Keywords: ANTI-CANCER; DNA REPAIR; EXCITED STATES; FIRST-PRINCIPLES MOLECULAR DYNAMICS; FORCE MATCHING; GPCR; GRAMICIDIN; NONADIABATIC DYNAMICS; PRION; QM/MM SIMULATIONS; SOLAR CELLS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

Document Type: Research Article

Affiliations: Laboratory of Computational Chemistry and Biochemistry, Ecole Polytechnique Fédérale de Lausanne EPFL, CH-1015 Lausanne

Publication date: 01 September 2011

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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