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Open Access Challenges and Perspectives in Biomolecular Simulations: From the Atomistic Picture to Multiscale Modeling

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We review the state-of-the-art in computational molecular simulations for biological systems. We limit our discussion to three fields: all-atom simulations, coarse-grained models, and novel multiscale approaches. While molecular dynamics simulations are broadly used in the community, major efforts continue to be spent in pushing the boundaries in both size and time limits as well as in improvement of commonly-used force fields. Parallel to all-atom simulations, in recent times the development of coarse-grained methods has flourished. Such techniques are able to describe biophysical features of macromolecular complexes through the use of simplified model potentials. Finally, multiscale models are introduced, giving some perspective about possible future developments in this new field.
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Keywords: COARSE-GRAINED; MOLECULAR DYNAMICS; MOLECULAR SIMULATION; MULTISCALE MODELING

Document Type: Research Article

Publication date: February 1, 2009

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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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