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 …
Quantum–classical simulations of rhodopsin reveal excited-state population splitting and its effects on quantum efficiency
The activation of rhodopsin, the light-sensitive G-protein-coupled receptor responsible for
dim-light vision in vertebrates, is driven by an ultrafast excited-state double-bond …
dim-light vision in vertebrates, is driven by an ultrafast excited-state double-bond …
Why do some vertebrates have microchromosomes?
With more than 70,000 living species, vertebrates have a huge impact on the field of biology
and research, including karyotype evolution. One prominent aspect of many vertebrate …
and research, including karyotype evolution. One prominent aspect of many vertebrate …
Exploiting machine learning to efficiently predict multidimensional optical spectra in complex environments
The excited-state dynamics of chromophores in complex environments determine a range of
vital biological and energy capture processes. Time-resolved, multidimensional optical …
vital biological and energy capture processes. Time-resolved, multidimensional optical …
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 …
[HTML][HTML] Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions
First-principles modeling of nonlinear optical spectra in the condensed phase is highly
challenging because both environment and vibronic interactions can play a large role in …
challenging because both environment and vibronic interactions can play a large role in …
Bidirectional Photochemistry of Antarctic Microbial Rhodopsin: Emerging Trend of Ballistic Photoisomerization from the 13-cis Resting State
The decades-long ultrafast examination of nearly a dozen microbial retinal proteins, ion
pumps, and sensory photoreceptors has not identified structure–function indicators which …
pumps, and sensory photoreceptors has not identified structure–function indicators which …
Fluorescence enhancement of a microbial rhodopsin via electronic reprogramming
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 …
QM/MM methods for free energies and photochemistry
Highlights•QM/MM can be used to probe biomolecular photochemistry as well as
reactivity.•Many new free energy methods suitable for QM/MM are being developed.•QM/MM …
reactivity.•Many new free energy methods suitable for QM/MM are being developed.•QM/MM …