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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:
Grant/Contract Number:
AC36-99GO-10337
Type:
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)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1401316

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., 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. 2017. "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 = {2017},
month = {5}
}

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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