Performances of DFT methods implemented in G09 for simulations of the dispersion-dominated CH-π in ligand–protein complex: A case study with glycerol-GDH-Reference-Cited by-同舟云学术

Performances of DFT methods implemented in G09 for simulations of the dispersion-dominated CH-π in ligand–protein complex: A case study with glycerol-GDH

Published:2015-03 Issue: Volume:1084 Page:223-228
ISSN:0022-2860
Container-title:Journal of Molecular Structure
language:en
Short-container-title:Journal of Molecular Structure

Author:

Liu Yuemin,Liu Yucheng,Gallo August A.,Knierim Kathleen D.,Taylor Eric R.,Tzeng Nianfeng

Publisher

Elsevier BV

Subject

Inorganic Chemistry,Organic Chemistry,Spectroscopy,Analytical Chemistry

Reference67 articles.

1. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization

2. Computer simulation of protein folding

3. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

4. QM/MM (ONIOM) Study of Glycerol Binding and Hydrogen Abstraction by the Coenzyme B12-Independent Dehydratase

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