title: ÐÐ¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ Ð¼Ð°ÐºÑÐ¸Ð¼ÑÐ¼Ð¾Ð² Ð¿Ð¾Ð³Ð»Ð¾ÑÐµÐ½Ð¸Ñ ÑÐµÑÐ¸Ð½Ð°Ð»ÑÐ½ÑÑ Ð±ÐµÐ»ÐºÐ¾Ð² Ñ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ð¸ÐµÐ¼ ÑÐµÐ¾ÑÐ¸Ð¸ ÐÐ°ÑÐºÑÑÐ°-Ð¥Ð°ÑÐ°
title: Ð²ÑÐ¿ÑÑÐºÐ½Ð°Ñ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð±Ð°ÐºÐ°Ð»Ð°Ð²ÑÐ°
titleType: Subtitle
title: Modeling of the maxima of retinal protein absorption using the Marcus-Hush theory
Creators: name: ÐÑÐ¸ÑÐ¾Ð´ÑÐºÐ¾, ÐÐ»ÐµÐºÑÐµÐ¹
Publisher: name: Ð¡Ð°Ð½ÐºÑ-ÐÐµÑÐµÑÐ±ÑÑÐ³ÑÐºÐ¸Ð¹ Ð¿Ð¾Ð»Ð¸ÑÐµÑÐ½Ð¸ÑÐµÑÐºÐ¸Ð¹ ÑÐ½Ð¸Ð²ÐµÑÑÐ¸ÑÐµÑ ÐÐµÑÑÐ° ÐÐµÐ»Ð¸ÐºÐ¾Ð³Ð¾
Year: 2020
Subjects: ÑÐ¾Ð´Ð¾Ð¿ÑÐ¸Ð½
ÑÐ¿ÐµÐºÑÑ Ð¿Ð¾Ð³Ð»Ð¾ÑÐµÐ½Ð¸Ñ
ÑÐµÐ¾ÑÐ¸Ñ ÐÐ°ÑÐºÑÑÐ°-Ð¥Ð°ÑÐ°
ÐºÐ²Ð°Ð½ÑÐ¾Ð²Ð°Ñ Ñ Ð¸Ð¼Ð¸Ñ
Ð³Ð¸Ð±ÑÐ¸Ð´Ð½ÑÐµ ÐºÐ²Ð°Ð½ÑÐ¾Ð²Ð¾-Ð¼ÐµÑ Ð°Ð½Ð¸ÑÐµÑÐºÐ¸Ðµ/Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾-Ð¼ÐµÑ Ð°Ð½Ð¸ÑÐµÑÐºÐ¸Ðµ Ð¼Ð¾Ð´ÐµÐ»Ð¸
QM/MM
rhodopsin
absorption spectrum
Marcus-Hush theory
quantum chemistry
hybrid quantum-mechanical / molecular-mechanical models

description: Ð¢ÐµÐ¼Ð° Ð²ÑÐ¿ÑÑÐºÐ½Ð¾Ð¹ ÐºÐ²Ð°Ð»Ð¸ÑÐ¸ÐºÐ°ÑÐ¸Ð¾Ð½Ð½Ð¾Ð¹ ÑÐ°Ð±Ð¾ÑÑ: Â«ÐÐ¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ Ð¼Ð°ÐºÑÐ¸Ð¼ÑÐ¼Ð¾Ð² Ð¿Ð¾Ð³Ð»Ð¾ÑÐµÐ½Ð¸Ñ ÑÐµÑÐ¸Ð½Ð°Ð»ÑÐ½ÑÑ Ð±ÐµÐ»ÐºÐ¾Ð² Ñ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ð¸ÐµÐ¼ ÑÐµÐ¾ÑÐ¸Ð¸ ÐÐ°ÑÐºÑÑÐ°-Ð¥Ð°ÑÐ°Â» 
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description: Theme of the bachelorâs work: âModeling of the maxima of retinal protein absorption using the Marcus-Hush theoryâ
This work is devoted to the development of a model capable of predicting the values of the maxima in rhodopsin absorption spectrum, as well as the changes in these maxima caused by mutations in the protein, without the need for resource-expensive quantum-chemical calculations. The developed model is based on the Marcus-Hush theory, the relationship between the absorption maximum and the magnitude of the external electrostatic field affecting the rhodopsin chromophore is considered. 
Several stages of calculations were carried out. First, the possibility of applying formulas derived from the Marcus-Hush theory to describe the relationship between the magnitude of the electrostatic field and the absorption maxima in rhodopsin was established. Further, the feasibility of taking into account the dependence of the difference in the dipole moments of the resonance structures on the external electrostatic field was checked, and various models were developed for taking into account the magnitude of this field along the chromophore. Finally, comparative calculations were made of the absorption maxima of the set of mutant rhodopsin proteins, on the one hand, using the developed model based on the Marcus-Hush theory, and, on the other hand, using high-level computational calculations by the SORCI + Q method. 
The calculations according to the developed model turned out to be quite accurate and yielded values of absorption maxima within 18 nm root-mean-square deviation from the experimental values, which differs from the corresponding value obtained by the SORCI + Q method by 4 nm. Thus, the models developed in this work can be reliably used to calculate the maxima of the absorption bands of rhodopsins without the need for quantum-chemical calculations of the energies of vertical transitions.