Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes-Reference-Cited by-同舟云学术

Improved QM/MM Linear-Interaction Energy Model for Substrate Recognition in Zinc-Containing Metalloenzymes

Published:2016-08-04 Issue:32 Volume:120 Page:7824-7835
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Miranda Williams E.¹²,Ngo Van A.²,Valiente Pedro A.¹,Noskov Sergei Yu.²

Affiliation:

1. Computational Biology and Biomolecular Dynamics Laboratory, Center for Protein Studies, Faculty of Biology, University of Havana, Havana, Cuba

2. Centre for Molecular Simulations and Department of Biological Sciences, University of Calgary, 2500 University Drive, BI-449, Calgary, Alberta T2N 1N4, Canada

Funder

Alberta Innovates - Health Solutions

Canada Foundation for Innovation

Natural Sciences and Engineering Research Council of Canada

Alberta Innovates - Technology Futures

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.6b05628

Reference83 articles.

1. Calculation of Protein-Ligand Binding Affinities

2. Calculation of protein-ligand binding free energy by using a polarizable potential

3. Absolute binding free energy calculations: On the accuracy of computational scoring of protein-ligand interactions

4. Biomolecular Simulation: A Computational Microscope for Molecular Biology

5. Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

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