December 6, 2006Physical Chemistry Chemical Physics

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

View Full Paper

Ask AI

Bookmark

Authors

CMClaudio A. MorgadoUniversidade Federal do Rio de Janeiro MVMark A. VincentUniversity of Manchester IHIan H. HillierUniversity of Manchester

Abstract

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.

Discussion

Member takes

Cite This Study

Morgado et al. (2006) studied this question.

synapsesocial.com/papers/6a7405c274bd896af6eafbfe https://doi.org/10.1039/b615263e

View Full Paper

Ask AI

Bookmark

Abstract

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.

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

Abstract

Discussion

Member takes

Cite This Study

Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

Abstract

Discussion

Member takes

Cite This Study

Also Consider

Also Consider