Optimizing Computational Frameworks to Study the Influence of the Protein Environment on the Individual Site Energies of Chromophores in Photosystem II of Photosynthesis

Photosynthesis is a process in which electromagnetic radiation is converted into chemical energy. Photosystems capture photons with chromophores and transfer their energy to reaction centers using chromophores as a medium. In the reaction center, the excitation energy is used to perform chemical reactions. Knowledge of chromophore site energies is crucial to the understanding of excitation energy transfer pathways in photosystems and the ability to compute the site energies in a fast and accurate manner is mandatory for investigating how protein dynamics ef-fect the site energies and ultimately energy pathways with time. In this work we developed two software frameworks designed to optimize the calculations of chro-mophore site energies within a protein environment. The first is for performing quantum mechanical energy optimizations on molecules and the second is for com-puting site energies of chromophores in a fast and accurate manner using the polar-izability embedding method. The two frameworks allow for the fast and accurate calculation of chromophore site energies within proteins, ultimately allowing for the effect of protein dynamics on energy pathways to be studied. We use these frame-works to compute the site energies of the eight chromophores in the reaction center of photosystem II (PSII) using a 1.9 Å resolution x-ray structure of photosystem II. We compare our results to conflicting experimental data obtained from both isolat-ed intact PSII core preparations and the minimal reaction center preparation of PSII, and find our work more supportive of the former.

Time on marsh lands for the months of January, February, March and April for Fred Holmes, Joseph Simpson, Duncan Davidson, Rose Osborne, Henry Wilson and William Baird

Time on marsh lands for the months of January, February, March and April for Fred Holmes, Joseph Simpson, Duncan Davidson, Rose Osborne, Henry Wilson and William Baird. This is signed by Fred Holmes, April 28, 1857.

Engineering services in marsh lands drainage for the months of January, February, March and April for Fred Holmes, Joseph Simpson, D. Davidson, Rose Osborne, Henry Wilson and William Baird

Engineering services in marsh lands drainage for the months of January, February, March and April for Fred Holmes, Joseph Simpson, D. Davidson, Rose Osborne, Henry Wilson and William Baird. This is signed by S.D. Woodruff, May 1, 1857.

Receipt from George Wilson, Contractor and Builder, St. Catharines

Receipt from George Wilson, Contractor and Builder, St. Catharines for work done, March 4, 1887.

Receipt from George Wilson, Contractor and Builder, St. Catharines for contracting work

Receipt from George Wilson, Contractor and Builder, St. Catharines for contracting work, Sept. 30, 1887.

Relación entre la actividad física individual y de conjunto con el desempeño laboral y los indicadores de salud en los trabajadores de un grupo industrial regiomontano durante julio de 1996 a junio de 1997

Tesis (Maestría en Salud Pública con Especialidad Salud en el Trabajo) UANL

La prueba documental privada en la relación individual del trabajo

Tesis ( Maestría en Derecho Laboral ) U.A.N.L.

Estudio comparativo de los perfiles farmacocinéticos de ketorolaco y tramadol administrados vía oral en forma conjunta e individual.

Tesis (Maestría en Ciencias con Orientación en Farmacia) UANL, 2011.

El tipo de contratación (contrato de outsourcing vs. contrato individual de trabajo) como elemento de compromiso del personal hacia la organización.

Tesis (Maestría en Psicología con Orientación Laboral y Organizacional) UANL, 2012.

Teoría y práctica del derecho individual del trabajo

UANL

Harminics of evolution : the philosophy of individual life basedupon natural science, as taught by modern masters of the law

UANL

Principios de psicología individual y social

UANL

Sumana relación de las cosas de la Nueva España: con noticia individual de los descendientes legítimos de los conquistadores y primeros pobladores españoles

UANL

Reference Groups and Individual Deprivation

We provide an axiomatization of Yitzhaki’s index of individual deprivation. Our result differs from an earlier characterization due to Ebert and Moyes in the way the reference group of an individual is represented in the model. Ebert and Moyes require the index to be defined for all logically possible reference groups, whereas we employ the standard definition of the reference group as the set of all agents in a society. As a consequence of this modification, some of the axioms used by Ebert and Moyes can no longer be applied and we provide alternative formulations.