Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein-Reference-Cited by-同舟云学术

Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

Published:2012-10-17 Issue:12 Volume:8 Page:5092-5106
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Isborn Christine M.¹²,Götz Andreas W.³,Clark Matthew A.³,Walker Ross C.³⁴,Martínez Todd J.¹²

Affiliation:

1. PULSE Institute and Department of Chemistry, Stanford University, Stanford, California 94305, United States

2. SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States

3. San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093, United States

4. Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, California 92093, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3006826

Reference100 articles.

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

2. Combined Quantum Mechanical/Molecular Mechanical Methodologies Applied to Biomolecular Systems

3. Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

4. 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

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