Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Theory and simulation of the ultrafast double-bond isomerization of biological chromophores
Ultrafast processes in light-absorbing proteins have been implicated in the primary step in
the light-to-energy conversion and the initialization of photoresponsive biological functions …
the light-to-energy conversion and the initialization of photoresponsive biological functions …
Toward automatic rhodopsin modeling as a tool for high-throughput computational photobiology
F Melaccio, M del Carmen Marín… - Journal of Chemical …, 2016 - ACS Publications
We report on a prototype protocol for the automatic and fast construction of congruous sets
of QM/MM models of rhodopsin-like photoreceptors and of their mutants. In the present …
of QM/MM models of rhodopsin-like photoreceptors and of their mutants. In the present …
Mapping the excited state potential energy surface of a retinal chromophore model with multireference and equation-of-motion coupled-cluster methods
The photoisomerization of the retinal chromophore of visual pigments proceeds along a
complex reaction coordinate on a multidimensional surface that comprises a hydrogen-out …
complex reaction coordinate on a multidimensional surface that comprises a hydrogen-out …
Electrostatic control of photoisomerization in channelrhodopsin 2
Channelrhodopsin 2 (ChR2) is the most commonly used tool in optogenetics. Because of its
faster photocycle compared to wild-type (WT) ChR2, the E123T mutant of ChR2 is a useful …
faster photocycle compared to wild-type (WT) ChR2, the E123T mutant of ChR2 is a useful …
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 …
Geometry optimization in polarizable QM/MM models: the induced dipole formulation
We present the mathematical derivation and the computational implementation of the
analytical geometry derivatives for a polarizable QM/MM model (QM/MMPol). In the adopted …
analytical geometry derivatives for a polarizable QM/MM model (QM/MMPol). In the adopted …
Mechanism of color and photoacidity tuning for the protonated green fluorescent protein chromophore
The neutral or A state of the green fluorescent protein (GFP) chromophore is a remarkable
example of a photoacid naturally embedded in the protein environment and accounts for the …
example of a photoacid naturally embedded in the protein environment and accounts for the …
Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations
The photoisomerization of retinal is a unifying primary event in the rhodopsin protein family.
In vertebrate rhodopsins it is the first step in the vision process, while in the microbial …
In vertebrate rhodopsins it is the first step in the vision process, while in the microbial …
Advances in understanding the molecular basis of the first steps in color vision
L Hofmann, K Palczewski - Progress in retinal and eye research, 2015 - Elsevier
Serving as one of our primary environmental inputs, vision is the most sophisticated sensory
system in humans. Here, we present recent findings derived from energetics, genetics and …
system in humans. Here, we present recent findings derived from energetics, genetics and …