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Title: Discrete Molecular Dynamics Approach to the Study of Disordered and Aggregating Proteins
Author: Emperador, Agustí
Orozco López, Modesto
Keywords: Biomolècules
Dinàmica molecular
Molecular dynamics
Issue Date: 3-Feb-2017
Publisher: American Chemical Society
Abstract: We present a refinement of the Coarse Grained PACSAB force field for Discrete Molecular Dynamics (DMD) simulations of proteins in aqueous conditions. As the original version, the refined method provides good representation of the structure and dynamics of folded proteins but provides much better representations of a variety of unfolded proteins, including some very large, impossible to analyze by atomistic simulation methods. The PACSAB/DMD method also reproduces accurately aggregation properties, providing good pictures of the structural ensembles of proteins showing a folded core and an intrinsically disordered region. The combination of accuracy and speed makes the method presented here a good alternative for the exploration of unstructured protein systems.
Note: Versió postprint del document publicat a:
It is part of: Journal of Chemical Theory and Computation, 2017, vol. 13, num. 3, p. 1454-1461
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ISSN: 1549-9618
Appears in Collections:Articles publicats en revistes (Bioquímica i Biomedicina Molecular)
Articles publicats en revistes (Institut de Recerca Biomèdica (IRB Barcelona))

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