(189g) Multi-Scale Simulations of Biomacromolecules for Design of Biomaterials

In this poster we will present our group’s multi-scale simulation studies of biomacromolecules for design of biomaterials. In the first part of the poster we will present our ongoing work using a combination of atomistic and coarse-grained molecular dynamics simulations to understand phase-transitions in soft materials made of thermoresponsive biopolymers, specifically elastin-like peptide (ELP) and collagen-mimicking peptide (CMP).[1, 2] In the second part of the poster, we will present our ongoing work using simulations with atomistic and MARTINI-type coarse-grained models to predict structure within synthetic melanin nanoparticles via assembly of oligomers of 5,6-dihydroxyindole (DHI) and 5,6-dihydroxyindole-2-carboxylic acid (DHICA).

1. E. Condon^#, T. B. Martin^#, A. Jayaraman* "Effect of Conjugation on Phase Transitions in Thermoresponsive Polymers: An Atomistic and Coarse-Grained Simulation Study" Soft Matter (2017), 13, 2907 (^# equal authorship)
2. E. Condon, A. Jayaraman*, "Development of Coarse-Grained Model of Collagen-like Peptide (CLP) for Studies of CLP Triple Helix Melting " J. Physical Chemistry B. 122 (6), pp 1929–1939 (2018)