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cond-mat.mtrl-sci2024★ 1 cited
Procedural Construction of Atomistic Polyurethane Block Copolymer Models for High Throughput Simulations
Dominic Robe, Adrian Menzel, Andrew W Phillips +1
In this work, methods are presented to automatically generate a fully atomistic LAMMPS models of arbitrary linear multiblock polyurethane copolymers. The routine detailed here rece…
cond-mat.soft2024
Bacterial cell death: Atomistic simulations reveal pore formation as a mode of action of structurally nano engineered star peptide polymers
Amal Jayawardena, Andrew Hung, Greg Qiao +1
Multidrug resistance (MDR) to conventional antibiotics is one of the most urgent global health threats, necessitating the development of effective and biocompatible antimicrobial a…