Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?
The DFT-D method is shown to yield interaction energies between biologically important groups to an accuracy comparable to that obtained using state-of-the-art ab initio methods.
Morgado
Claudio
C
School of Chemistry, University of Manchester, Manchester, UK.
Vincent
Mark A
MA
Hillier
Ian H
IH
Shan
Xiao
X
D000465:Algorithms; D001704:Biopolymers / Q000737:chemistry*; D003198:Computer Simulation; D046911:Macromolecular Substances / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation
D001704:Biopolymers; D046911:Macromolecular Substances