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

Authors:
 [1];  [2];  [1];  [3];  [4]; ORCiD logo [4]
  1. Department of Chemistry and Biochemistry, University of California San Diego, 9500 Gilman Drive La Jolla California 92093
  2. San Diego Supercomputer Center, University of California San Diego, 9500 Gilman Drive La Jolla California 92093
  3. Department of Chemistry and Biochemistry, University of California San Diego, 9500 Gilman Drive La Jolla California 92093, GlaxoSmithKline, 1250 S. Collegeville Road Collegeville Pennsylvania 19426
  4. Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, P. O. Box 999 Richland Washington 99352
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1401316
Grant/Contract Number:  
AC36-99GO-10337
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Name: Journal of Computational Chemistry Journal Volume: 38 Journal Issue: 18; Journal ID: ISSN 0192-8651
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Pirojsirikul, Teerapong, Götz, Andreas W., Weare, John, Walker, Ross C., Kowalski, Karol, and Valiev, Marat. Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution. United States: N. p., 2017. Web. doi:10.1002/jcc.24804.
Pirojsirikul, Teerapong, Götz, Andreas W., Weare, John, Walker, Ross C., Kowalski, Karol, & Valiev, Marat. Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution. United States. doi:10.1002/jcc.24804.
Pirojsirikul, Teerapong, Götz, Andreas W., Weare, John, Walker, Ross C., Kowalski, Karol, and Valiev, Marat. Wed . "Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution". United States. doi:10.1002/jcc.24804.
@article{osti_1401316,
title = {Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution},
author = {Pirojsirikul, Teerapong and Götz, Andreas W. and Weare, John and Walker, Ross C. and Kowalski, Karol and Valiev, Marat},
abstractNote = {},
doi = {10.1002/jcc.24804},
journal = {Journal of Computational Chemistry},
number = 18,
volume = 38,
place = {United States},
year = {Wed May 03 00:00:00 EDT 2017},
month = {Wed May 03 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1002/jcc.24804

Citation Metrics:
Cited by: 1 work
Citation information provided by
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Works referenced in this record:

The Green Fluorescent Protein
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Self-Consistent Equations Including Exchange and Correlation Effects
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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