Multireference approaches for excited states of molecules

H Lischka, D Nachtigallova, AJA Aquino… - Chemical …, 2018 - ACS Publications
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Theory and simulation of the ultrafast double-bond isomerization of biological chromophores

S Gozem, HL Luk, I Schapiro, M Olivucci - Chemical reviews, 2017 - ACS Publications
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 …

Spectroscopy and molecular simulation on the interaction of Nano-Kaempferol prepared by oil-in-water with two carrier proteins: an investigation of protein–protein …

M Kaffash, S Tolou-Shikhzadeh-Yazdi… - … Acta Part A: Molecular …, 2024 - Elsevier
In this work, the interaction of human serum albumin (HSA) and human holo-transferrin
(HTF) with the prepared Nano-Kaempferol (Nano-KMP) through oil-in-water procedure was …

Analysis of the interaction behavior between Nano-Curcumin and two human serum proteins: combining spectroscopy and molecular stimulation to understand …

P Mokaberi, F Babayan-Mashhadi… - Journal of …, 2021 - Taylor & Francis
In this study, we have investigated the effects of Nano-curcumin (Nano-CUR) binding on
HSA-HTF interactions as binary and ternary systems, which had been done through multiple …

Retinal chromophore charge delocalization and confinement explain the extreme photophysics of Neorhodopsin

R Palombo, L Barneschi, L Pedraza-González… - Nature …, 2022 - nature.com
The understanding of how the rhodopsin sequence can be modified to exactly modulate the
spectroscopic properties of its retinal chromophore, is a prerequisite for the rational design …

Directed evolution of Gloeobacter violaceus rhodopsin spectral properties

MKM Engqvist, RS McIsaac, P Dollinger… - Journal of molecular …, 2015 - Elsevier
Proton-pum** rhodopsins (PPRs) are photoactive retinal-binding proteins that transport
ions across biological membranes in response to light. These proteins are interesting for …

[HTML][HTML] Fluorescence spectroscopy of rhodopsins: Insights and approaches

U Alexiev, DL Farrens - Biochimica et Biophysica Acta (BBA)-Bioenergetics, 2014 - Elsevier
Fluorescence spectroscopy has become an established tool at the interface of biology,
chemistry and physics because of its exquisite sensitivity and recent technical …

Map** the excited state potential energy surface of a retinal chromophore model with multireference and equation-of-motion coupled-cluster methods

S Gozem, F Melaccio, R Lindh, AI Krylov… - Journal of Chemical …, 2013 - ACS Publications
The photoisomerization of the retinal chromophore of visual pigments proceeds along a
complex reaction coordinate on a multidimensional surface that comprises a hydrogen-out …

Conical intersection and potential energy surface features of a model retinal chromophore: Comparison of EOM-CC and multireference methods

S Gozem, AI Krylov, M Olivucci - Journal of chemical theory and …, 2013 - ACS Publications
This work investigates the performance of equation-of-motion coupled-cluster (EOM-CC)
methods for describing the changes in the potential energy surfaces of the penta-2, 4 …

On the fluorescence enhancement of arch neuronal optogenetic reporters

L Barneschi, E Marsili, L Pedraza-González… - Nature …, 2022 - nature.com
The lack of a theory capable of connecting the amino acid sequence of a light-absorbing
protein with its fluorescence brightness is hampering the development of tools for …