Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 120, Issue 30, Pages 7297-7306Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.6b03976
Keywords
-
Categories
Funding
- National Science Foundation [CHE-1503408]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1503408] Funding Source: National Science Foundation
Ask authors/readers for more resources
For assistance in the design of the next generation of nanomaterials that are functional and have minimal health and safety concerns, it is imperative to establish causality, rather than correlations, in how properties of nanomaterials determine biological and environmental outcomes. Due to the vast design space available and the complexity of nano/bio interfaces, theoretical and computational studies are expected to play a major role in this context. In this minireview, we highlight opportunities and pressing challenges for theoretical and computational chemistry approaches to explore the relevant physicochemical processes that span broad length and time scales. We focus discussions on a bottom-up framework that relies on the determination of correct intermolecular forces, accurate molecular dynamics, and coarse-graining procedures to systematically bridge the scales, although top-down approaches are also effective at providing insights for many problems such as the effects of nanoparticles on biological membranes.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available