Condensed matter systems exposed to radiation: multiscale theory, simulations, and experiment

AV Solov'yov, AV Verkhovtsev, NJ Mason… - Chemical …, 2024 - ACS Publications
This roadmap reviews the new, highly interdisciplinary research field studying the behavior
of condensed matter systems exposed to radiation. The Review highlights several recent …

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

G Li Manni, I Fdez. Galván, A Alavi… - Journal of chemical …, 2023 - ACS Publications
The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

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 …

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 …

Understanding flavin electronic structure and spectra

RK Kar, AF Miller, MA Mroginski - Wiley Interdisciplinary …, 2022 - Wiley Online Library
Flavins have emerged as central to electron bifurcation, signaling, and countless enzymatic
reactions. In bifurcation, two electrons acquired as a pair are separated in coupled transfers …

A nitrogen out-of-plane (NOOP) mechanism for imine-based light-driven molecular motors

L Liu, WH Fang, TJ Martinez - Journal of the American Chemical …, 2023 - ACS Publications
Light-driven molecular motors have generated considerable interest due to their potential
applications in material and biological systems. Recently, Greb and Lehn reported a new …

Evidence of a distinctive enantioselective binding mode for the photoinduced radical cyclization of α-chloroamides in ene-reductases

M Capone, G Dell'Orletta, BT Nicholls, GD Scholes… - ACS …, 2023 - ACS Publications
We demonstrate here through molecular simulations and mutational studies the origin of the
enantioselectivity in the photoinduced radical cyclization of α-chloroacetamides catalyzed by …

Insight into the isomerization mechanism of retinal proteins from hybrid quantum mechanics/molecular mechanics simulations

S Sen, RK Kar, VA Borin… - Wiley Interdisciplinary …, 2022 - Wiley Online Library
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 …

Automated QM/MM screening of rhodopsin variants with enhanced fluorescence

L Pedraza-González, L Barneschi… - Journal of chemical …, 2022 - ACS Publications
We present a computational protocol for the fast and automated screening of excited-state
hybrid quantum mechanics/molecular mechanics (QM/MM) models of rhodopsins to be used …

Magnetic orientation in juvenile Atlantic herring (Clupea harengus) could involve cryptochrome 4 as a potential magnetoreceptor

M Laurien, L Mende, L Luhrmann… - Journal of the …, 2024 - royalsocietypublishing.org
The Earth's magnetic field can provide reliable directional information, allowing migrating
animals to orient themselves using a magnetic compass or estimate their position relative to …