Browsing Chemical Engineering (CE) by Subject "Molecular dynamics simulations"
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Computational study of membrane driven secondary structural changes in proteins
Conformational changes in proteins, the most abundant biomolecule found in all living organisms, are ubiquitous and triggered by several factors essential for protein function. Protein conformational changes typically occur ... -
Exploring water dynamics and gas separations in graphene oxide surfaces and nanopores
Graphene oxide (GO) is a chemically functionalized graphene with various oxygen-containing functional groups, such as epoxy (-O-), hydroxyl (-OH), and carboxyl (-COOH) on the basal plane. As a consequence, GOs have hydrophilic ...