[HTML][HTML] Modern quantum chemistry with [Open] Molcas
MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of
computational methods from Hartree–Fock and density functional theory to various …
computational methods from Hartree–Fock and density functional theory to various …
Rhodopsins: an excitingly versatile protein species for research, development and creative engineering
WJ de Grip, S Ganapathy - Frontiers in Chemistry, 2022 - frontiersin.org
The first member and eponym of the rhodopsin family was identified in the 1930s as the
visual pigment of the rod photoreceptor cell in the animal retina. It was found to be a …
visual pigment of the rod photoreceptor cell in the animal retina. It was found to be a …
a-ARM: Automatic Rhodopsin Modeling with Chromophore Cavity Generation, Ionization State Selection, and External Counterion Placement
The Automatic Rhodopsin Modeling (ARM) protocol has recently been proposed as a tool
for the fast and parallel generation of basic hybrid quantum mechanics/molecular mechanics …
for the fast and parallel generation of basic hybrid quantum mechanics/molecular mechanics …
Fluorescence enhancement of a microbial rhodopsin via electronic reprogramming
MC Marin, D Agathangelou… - Journal of the …, 2018 - ACS Publications
The engineering of microbial rhodopsins with enhanced fluorescence is of great importance
in the expanding field of optogenetics. Here we report the discovery of two mutants …
in the expanding field of optogenetics. Here we report the discovery of two mutants …
Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct
Discovered over 50 years ago, bacteriorhodopsin is the first recognized and most widely
studied microbial retinal protein. Serving as a light-activated proton pump, it represents the …
studied microbial retinal protein. Serving as a light-activated proton pump, it represents the …
Sub-picosecond CC bond photo-isomerization: evidence for the role of excited state mixing
D Agathangelou, PP Roy… - Comptes …, 2021 - comptes-rendus.academie-sciences …
La photo-isomérisation sub-picoseconde est la principale réaction initiant la conversion
d'énergie dans les protéines de rétinal, si bien qu'elle fait l'objet de travaux théoriques et …
d'énergie dans les protéines de rétinal, si bien qu'elle fait l'objet de travaux théoriques et …
Mapping the ultrafast vibrational dynamics of all-trans and 13-cis retinal isomerization in Anabaena Sensory Rhodopsin
Discrepancies in the isomerization dynamics and quantum yields of the trans and cis retinal
protonated Schiff base is a well-known issue in the context of retinal photochemistry …
protonated Schiff base is a well-known issue in the context of retinal photochemistry …
Web-ARM: a web-based interface for the automatic construction of QM/MM models of rhodopsins
L Pedraza-González, MDC Marín… - Journal of chemical …, 2020 - ACS Publications
This article introduces Web-ARM, a specialized tool, online available, designed to build
quantum mechanical/molecular mechanical models of rhodopsins, a widely spread family of …
quantum mechanical/molecular mechanical models of rhodopsins, a widely spread family of …
Assessment of MC-PDFT excitation energies for a set of QM/MM models of rhodopsins
A methodology for the automatic production of quantum mechanical/molecular mechanical
(QM/MM) models of retinal-binding rhodopsin proteins and subsequent prediction of their …
(QM/MM) models of retinal-binding rhodopsin proteins and subsequent prediction of their …
Bile acid binding protein functionalization leads to a fully synthetic rhodopsin mimic
Rhodopsins are photoreceptive proteins using light to drive a plethora of biological functions
such as vision, proton and ion pumping, cation and anion channeling, and gene and …
such as vision, proton and ion pumping, cation and anion channeling, and gene and …