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Интеллектуальная Система Тематического Исследования НАукометрических данных |
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Molecular mechanics is a widely used tool in biology and materials science, as it provides possibility to model systems of hundreds and thousands of atoms [1,2]. Noncovalent (electrostatic and dispersion) interactions are of a great importance for most systems of interest. Common way to describe electrostatic interactions is to use Coulomb law with point charges, located at the atomic positions. Though this representation is computationally effective, it sometimes is unable to reproduce charge distribution around an atom, the most common example being halogen atoms [3]. The so-called sigma hole at line connection carbon atom and heteroatom can be described by an additional virtual charge, improving the quality of approximation. The positions for such virtual sites are usually chosen based on chemical intuition or quantum mechanical data. This work suggests analyzing the electron density topology to locate virtual sites positions. The method helps to make virtual sites localization automatic and provides physical argumentation for their positions. It is shown that virtual sites fitted that way improve the description of noncovalent interactions in biological molecules and halogenated molecules. This work was supported by the RSF (22-73-10124). This work has been carried out using computing resources of the federal collective usage center Complex for Simulation and Data Processing for Mega-science Facilities at NRC “Kurchatov Institute”, http://ckp.nrcki.ru/. Bibliography 1. Chen Z.; Pei J.; Li R.; Xiao F. Construction and Building Materials 2018, 189, 695. 2. Cisneros G.A.; Karttunen M.; Ren P.; Sagui C. Chemical Reviews 2014, 114, 779. 3. Inakollu V.S.; Geerke D.P.; Rowley C.N.; Yu H. COSB 2020, 61, 182.
№ | Имя | Описание | Имя файла | Размер | Добавлен |
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1. | Тезисы конференции | Tezisyi_Fokovskaya.pdf | 380,3 КБ | 9 февраля 2024 [IAMezentsev] |