Cover Image, Volume 113, Issue 6
Article first published online: 7 FEB 2013
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: 14th International Density Functional Theory Conference
Volume 113, Issue 6, pages i–ii, 15 March 2013
How to Cite
(2013), Cover Image, Volume 113, Issue 6. Int. J. Quantum Chem., 113: i–ii. doi: 10.1002/qua.24403
- Issue published online: 7 FEB 2013
- Article first published online: 7 FEB 2013
- Cited By
Solvent is crucial for many chemical and physical processes of matter and needs to be taken into account in simulations. Recently implicit solvation models have been developed in which the solute cavity is defined via isosurfaces of the electronic density, and the molecular charge is polarized self-consistently by the dielectric continuum that surrounds the solute. On page 771, Chris-Kriton Skylaris and colleagues explore such a solvent model as implemented in the ONETEP linearscaling density functional theory (DFT) program that is capable of highly accurate first principles calculations with thousands of atoms. A 2602-atom protein-ligand complex is used as an example relevant to drug design applications.