Combined quantum‐mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution-Reference-Cited by-同舟云学术

Combined quantum‐mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution

Published:2017-05-03 Issue:18 Volume:38 Page:1631-1639
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Pirojsirikul Teerapong¹,Götz Andreas W.²,Weare John¹,Walker Ross C.¹³,Kowalski Karol⁴,Valiev Marat⁴^ORCID

Affiliation:

1. Department of Chemistry and BiochemistryUniversity of California San Diego9500 Gilman DriveLa Jolla California92093

2. San Diego Supercomputer Center, University of California San Diego9500 Gilman DriveLa Jolla California92093

3. GlaxoSmithKline1250 S. Collegeville RoadCollegeville Pennsylvania19426

4. Environmental Molecular Sciences Laboratory, Pacific Northwest National LaboratoryP. O. Box 999Richland Washington99352

Funder

U.S. Department of Energy

Battelle

National Renewable Energy Laboratory

National Science Foundation

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.24804

Reference100 articles.

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

2. QM/MM Methods for Biomolecular Systems

3. A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers

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

5. NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

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