Journal of Chemical Theory and Computation, Journal Year: 2025, Volume and Issue: unknown

Published: April 28, 2025

The diverse biological functions of rhodopsins are all triggered by the photoexcitation retinal protonated Schiff base chromophores. This diversity can be traced back not only to variations in protein scaffolds which chromophore is embedded, but also different isomeric forms itself, whose role crucial several processes. Although most computational approaches for these systems often require classical molecular dynamics, efforts providing a set parameters able accurately and consistently model chromophores lacking literature. recent entail either refinements general purpose force fields accuracy, or parametrization strategies that include environmental effects, makes resulting transferable embedding. In this work, we provide accurate intramolecular based on data purposely computed using Møller-Plesset second order perturbation theory, specifically tailored varied natural bases synthetic analogues employed retinal-based photoswitches. We demonstrate quality our quantum-mechanically derived (QMD-FFs) through wide validation tests. These indicate QMD-FFs outperform cases transferable, general-purpose FFs, delivering an excellent description each terms equilibrium geometries, conformational landscapes, optical properties comparison literature data, experimental measurements, reference QM calculations. Our QMD-FFs, distributed electronic format, adopted describe complex environments, exploiting intermolecular compatible with those available macromolecules.

Language: Английский