A Hierarchical Coarse-Grained (All-Atom-to-All-Residue) Computer Simulation Approach: Self-Assembly of Peptides

Abstract

A hierarchical computational approach (all-atom residue to all-residue peptide) is introduced to study self-organizing structures of peptides as a function of temperature. A simulated residue-residue interaction involving all-atom description, analogous to knowledge-based analysis (with different input), is used as an input to a phenomenological coarse… (More)
DOI: 10.1371/journal.pone.0070847

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