Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins
Author:
Affiliation:
1. State Key Laboratory of Precision Spectroscopy
2. Institute of Theoretical and Computational Science
3. College of Chemistry and Molecular Engineering
4. East China Normal University
5. Shanghai
Abstract
Geometry optimization and vibrational spectra (infrared and Raman spectra) calculations of proteins are carried out by a quantum chemical approach using the EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) method (J. Phys. Chem. A, 2013, 117, 7149).
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP05693D
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