Quantum Mechanics/Molecular Mechanics Free Energy Maps and Nonadiabatic Simulations for a Photochemical Reaction in DNA: Cyclobutane Thymine Dimer

Author:

Mendieta-Moreno Jesús I.12,Trabada Daniel G.1,Mendieta Jesús123,Lewis James P.4,Gómez-Puertas Paulino2,Ortega José1

Affiliation:

1. Departamento de Física Teórica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, ES-28049 Madrid, Spain

2. Molecular Modelling Group, Center of Molecular Biology Severo Ochoa (CSIC-UAM), ES-28049 Madrid, Spain

3. Departamento de Biotecnología, Universidad Francisco de Vitoria, ctra. Pozuelo-Majadahonda, km 1,800, 28223 Pozuelo de Alarcón, Madrid, Spain

4. Department of Physics, West Virginia University, Morgantown, West Virginia 26506-6315, United States

Funder

Ministerio de Economía y Competitividad

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

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