Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules-Reference-Cited by-同舟云学术

Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules

Published:2007 Issue:19 Volume:9 Page:2362
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

McNamara Jonathan P.,Hillier Ian H.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2007/CP/B701890H

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1. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

2. The performance of hybrid DFT for mechanisms involving transition metal complexes in enzymes

3. A Priori Evaluation of Aqueous Polarization Effects through Monte Carlo QM-MM Simulations

4. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

5. IMOMM: A new integratedab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states

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