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- W2312589039 endingPage "1853" @default.
- W2312589039 startingPage "1843" @default.
- W2312589039 abstract "A novel simulation framework that integrates the OPEP coarse-grained (CG) model for proteins with the Lattice Boltzmann (LB) methodology to account for the fluid solvent at mesoscale level is presented. OPEP is a very efficient, water-free and electrostatic-free force field that reproduces at quasi-atomistic detail processes like peptide folding, structural rearrangements, and aggregation dynamics. The LB method is based on the kinetic description of the solvent in order to solve the fluid mechanics under a wide range of conditions, with the further advantage of being highly scalable on parallel architectures. The capabilities of the approach are presented, and it is shown that the strategy is effective in exploring the role of hydrodynamics on protein relaxation and peptide aggregation. The end result is a strategy for modeling systems of thousands of proteins, such as in the case of dense protein suspensions. The future perspectives of the multiscale approach are also discussed." @default.
- W2312589039 created "2016-06-24" @default.
- W2312589039 creator A5019106665 @default.
- W2312589039 creator A5072105936 @default.
- W2312589039 creator A5090416900 @default.
- W2312589039 date "2015-04-03" @default.
- W2312589039 modified "2023-09-30" @default.
- W2312589039 title "Protein Simulations in Fluids: Coupling the OPEP Coarse-Grained Force Field with Hydrodynamics" @default.
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- W2312589039 doi "https://doi.org/10.1021/ct501015h" @default.
- W2312589039 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/5242371" @default.
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- W2312589039 hasPublicationYear "2015" @default.
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