title: ÐÐ¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ðµ ÑÑÐ»Ð»ÐµÑÐµÐ½Ð¾Ð² Ð½Ð¾Ð²Ð¾Ð³Ð¾ ÑÐ¸Ð¿Ð°, Ð¾Ð±Ð»Ð°Ð´Ð°ÑÑÐ¸Ñ Ð±Ð¸Ð¾Ð»Ð¾Ð³Ð¸ÑÐµÑÐºÐ¾Ð¹ Ð°ÐºÑÐ¸Ð²Ð½Ð¾ÑÑÑÑ, Ð¸ Ð¸Ð·ÑÑÐµÐ½Ð¸Ðµ Ð¸Ñ ÑÐ²Ð¾Ð¹ÑÑÐ² Ð¼ÐµÑÐ¾Ð´Ð°Ð¼Ð¸ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸
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 a new type of fullerenes with biological activity, and the study of their properties methods of molecular dynamics
Creators: name: ÐÐ¸Ð³Ð°, ÐÑÑÐµÑÐ»Ð°Ð²
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: 2023
Subjects: ÑÑÐ»Ð»ÐµÑÐµÐ½
Ð°ÑÑÐ¾ÑÐ¸Ð°ÑÐ¸Ñ
Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð°Ñ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ°
GROMACS
COSMO
DFT
fullerene
association
molecular dynamics

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 ÑÑÐ»Ð»ÐµÑÐµÐ½Ð¾Ð² Ð½Ð¾Ð²Ð¾Ð³Ð¾ ÑÐ¸Ð¿Ð°, Ð¾Ð±Ð»Ð°Ð´Ð°ÑÑÐ¸Ñ Ð±Ð¸Ð¾Ð»Ð¾Ð³Ð¸ÑÐµÑÐºÐ¾Ð¹ Ð°ÐºÑÐ¸Ð²Ð½Ð¾ÑÑÑÑ, Ð¸ Ð¸Ð·ÑÑÐµÐ½Ð¸Ðµ Ð¸Ñ ÑÐ²Ð¾Ð¹ÑÑÐ² Ð¼ÐµÑÐ¾Ð´Ð°Ð¼Ð¸ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸Â». Ð¤ÑÐ»Ð»ÐµÑÐµÐ½Ñ Ð¸Ð¼ÐµÑÑ Ð²ÑÑÐ¾ÐºÐ¸Ð¹ Ð¿Ð¾ÑÐµÐ½ÑÐ¸Ð°Ð» Ð¿ÑÐ¸Ð¼ÐµÐ½ÐµÐ½Ð¸Ñ Ð² Ð¼ÐµÐ´Ð¸ÑÐ¸Ð½Ðµ Ð¸Ð·-Ð·Ð° ÑÐ²Ð¾ÐµÐ¹ Ð²ÑÑÐ¾ÐºÐ¾Ð¹ Ð°ÐºÑÐ¸Ð²Ð½Ð¾ÑÑÐ¸ Ð¸ ÑÐ¿Ð¾ÑÐ¾Ð±Ð½Ð¾ÑÑÐ¸Â  Ð¿ÑÐ¾Ð½Ð¸ÐºÐ°ÑÑ ÑÐµÑÐµÐ· Ð¼ÐµÐ¼Ð±ÑÐ°Ð½Ñ ÐºÐ»ÐµÑÐºÐ¸, Ð¾Ð´Ð½Ð°ÐºÐ¾ Ð¾Ð½Ð¸ Ð¿Ð»Ð¾ÑÐ¾ ÑÐ°ÑÑÐ²Ð¾ÑÑÑÑÑÑ Ð² Ð²Ð¾Ð´Ðµ, ÑÑÐ¾ Ð¼ÐµÑÐ°ÐµÑ Ð¸Ñ Ð¿ÑÐ¸Ð¼ÐµÐ½ÐµÐ½Ð¸Ñ. ÐÐ¾Ð·Ð¼Ð¾Ð¶Ð½ÑÐ¼ ÑÐµÑÐµÐ½Ð¸ÐµÐ¼ Ð¿ÑÐ¾Ð±Ð»ÐµÐ¼Ñ ÑÐ²Ð»ÑÐµÑÑÑ Ð¸ÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ð¸Ðµ Ð¿ÑÐ¾Ð¸Ð·Ð²Ð¾Ð´Ð½ÑÑ ÑÑÐ»Ð»ÐµÑÐµÐ½Ð°, ÑÐ¾Ð´ÐµÑÐ¶Ð°ÑÐ¸Ðµ Ð°Ð¼Ð¸Ð½Ð¾ÐºÐ¸ÑÐ»Ð¾ÑÑ, Ð¿ÐµÐ¿ÑÐ¸Ð´Ñ, Ð±ÐµÐ»ÐºÐ¸ Ð»Ð¸Ð±Ð¾ ÑÐ²Ð»ÑÑÑÐ¸ÐµÑÑ ÐºÐ°ÑÐ±Ð¾ÐºÑÐ¸Ð»Ð¸ÑÐ¾Ð²Ð°Ð½Ð½ÑÐ¼Ð¸ Ð¸Ð»Ð¸ Ð³Ð¸Ð´ÑÐ¾ÐºÑÐ¸Ð»Ð¸ÑÐ¾Ð²Ð°Ð½Ð½ÑÐ¼Ð¸ Ð°Ð´Ð´ÑÐºÑÐ°Ð¼Ð¸. ÐÐ°Ð½Ð½Ð°Ñ ÑÐ°Ð±Ð¾ÑÐ° Ð¿Ð¾ÑÐ²ÑÑÐµÐ½Ð° Ð¾ÑÐµÐ½ÐºÐµ Ð°Ð³ÑÐµÐ³Ð°ÑÐ¸Ð¸ C60Arg8 Ð² Ð²Ð¾Ð´Ðµ Ð¸ ÑÐ¸Ð·Ð¸Ð¾Ð»Ð¾Ð³Ð¸ÑÐµÑÐºÐ¾Ð¼ ÑÐ°ÑÑÐ²Ð¾ÑÐµ Ð¿ÑÐ¸ Ð¿Ð¾Ð¼Ð¾ÑÐ¸ Ð¼ÐµÑÐ¾Ð´Ð° Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹ Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸ Ð² Ð¿Ð°ÐºÐµÑÐµ GROMACS. Ð¡ÑÑÑÐºÑÑÑÐ° ÑÑÐ»Ð»ÐµÑÐµÐ½Ð° ÑÐ°ÑÑÑÐ¸ÑÑÐ²Ð°Ð»Ð°ÑÑ Ð² Materialis Studio Ñ ÑÑÐµÑÐ¾Ð¼ ÑÐ¾Ð»ÑÐ²Ð°ÑÐ°ÑÐ¸Ð¸ Ð² Ð²Ð¾Ð´Ðµ Ð¿ÑÐ¸ Ð¿Ð¾Ð¼Ð¾ÑÐ¸ Ð¼Ð¾Ð´ÐµÐ»Ð¸ COSMO. Ð¢Ð¾Ð¿Ð¾Ð»Ð¾Ð³Ð¸Ñ Ð´Ð»Ñ Ð¿ÑÐ¾Ð²ÐµÐ´ÐµÐ½Ð¸Ñ Ð¼Ð¾Ð´ÐµÐ»Ð¸ÑÐ¾Ð²Ð°Ð½Ð¸Ñ Ð¿Ð¾Ð´Ð³Ð¾ÑÐ°Ð²Ð»Ð¸Ð²Ð°Ð»Ð°ÑÑ Ð² AmberTools. ÐÑÐ¿Ð¾Ð»ÑÐ·Ð¾Ð²Ð°Ð½Ð¸Ðµ Ð¼Ð¾Ð»ÐµÐºÑÐ»ÑÑÐ½Ð¾Ð¹Â  Ð´Ð¸Ð½Ð°Ð¼Ð¸ÐºÐ¸ Ð¿Ð¾Ð·Ð²Ð¾Ð»Ð¸Ð»Ð¾ Ð¾ÑÐµÐ½Ð¸ÑÑ Ð²Ð»Ð¸ÑÐ½Ð¸Ðµ Ð°ÑÐ³Ð¸Ð½Ð¸Ð½Ð¾Ð² Ð½Ð° Ð³Ð¸Ð´ÑÐ¾ÑÐ¾Ð±Ð½ÑÐµ ÑÐ²Ð¾Ð¹ÑÑÐ²Ð° ÑÑÐ»Ð»ÐµÑÐµÐ½Ð¾Ð², Ð²ÑÑÐ°Ð¶Ð°ÑÑÐ¸ÐµÑÑ Ð² Ð² ÑÐ¼ÐµÐ½ÑÑÐµÐ½Ð¸Ð¸ Ð¿Ð»Ð¾ÑÐ°Ð´Ð¸ Ð¿Ð¾Ð²ÐµÑÑÐ½Ð¾ÑÑÐ¸ ÐºÐ¾Ð½ÑÐ°ÐºÑÐ° Ñ Ð²Ð¾Ð´Ð¾Ð¹, Ð° ÑÐ°ÐºÐ¶Ðµ Ð¸Ñ Ð¾ÑÐµÐ½Ð¸ÑÑ Ð¿Ð¾Ð²ÐµÐ´ÐµÐ½Ð¸Ðµ Ð² Ð¿ÑÐ¸ÑÑÑÑÑÐ²Ð¸Ð¸ ÑÑÐ²Ð¾ÑÐ¾ÑÐ¾ÑÐ½Ð¾Ð³Ð¾ Ð°Ð»ÑÐ±ÑÐ¼Ð¸Ð½Ð° ÑÐµÐ»Ð¾Ð²ÐµÐºÐ°.
description: The subject of the graduate qualification work is Â«Modeling of a new type of fullerenes with biological activity and the study of their properties by methods of molecular dynamicsÂ». Fullerenes have a high potential for use in medicine due to their high activity and ability to penetrate the cell membrane, however, they are poorly soluble in water, which prevents their use. A possible solution to the problem is the use of fullerene derivatives containing amino acids, peptides, proteins or being carboxylated or hydroxylated adducts. This work is devoted to the evaluation of the aggregation of C60Arg8 in water and saline solution using the method of molecular dynamics in the GROMACS package. The fullerene structure was calculated in Materialis Studio taking into account solvation in water using the COSMO model. The topology for modeling was prepared in AmberTools. The use of molecular dynamics made it possible to evaluate the effect of arginines on the hydrophobic properties of fullerenes, expressed in a decrease in the surface area of contact with water, as well as to evaluate their behavior in the presence of human serum albumin.