Modeling of stimuli-responsive nanoreactors: rational rate control towards the design of colloidal enzymes
Responsive polymer-based nanoreactors exhibit complex structure-property-function relationships which require multi-scale modeling and simulation approaches for optimal design and a further development towards 'colloidal enzymes'.
Development of Transferable Coarse-Grained Models of Amino Acids
Effect of polymer–nanoparticle interactions on solvent-driven infiltration of polymer (SIP) into nanoparticle packings: a molecular dynamics study
Dynamics of polymer motion into solvent-filled interstices of nanoparticle packings can be controlled by tuning the polymer–nanoparticle interactions, whose effect on the rate of infiltration is non-monotonic as shown by MD simulations.
Impact of glutamate carboxylation in the adsorption of the α-1 domain of osteocalcin to hydroxyapatite and titania
Post-translational glutamate carboxylation in osteocalcin leads to changes in structural and thermodynamic behavior on titania and hydroxyapatite.
Emergence of non-monotonic deep cavity cavitand assembly with increasing portal methylation
Using molecular simulations, we examine the emergence of non-monotonic deep-cavity cavitand assembly patterns into monomeric and dimeric complexes with alkanes of increasing length.
Kinetically controlled morphology in copolymer-based hydrogels crosslinked by crystalline nanodomains determines efficacy of ice inhibition
Zone annealing crystalline cross-linked hydrogels manipulates the nanostructure that controls anti-icing performance.
Sequence-dependent self-coacervation in high charge-density polyampholytes
Experiment and theory show how charge monomer sequence can be used to control self-coacervation in blocky polyampholytes.
About this collection
Guest Editors: Professor Arthi Jayaraman (University of Delaware) and Professor Amish Patel (University of Pennsylvania)
This collection of papers showcases recent innovative, creative and cutting edge work using experimental, theoretical and/or computational techniques aimed at molecular design and engineering of bioinspired, biological and/or biomimetic materials. This includes understanding molecular-level interactions and phase behaviour to inspire the design of new biomaterials, and engineering of functional biomedical/biological devices based on molecular design principles.