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Modeling of NETROPSIN and PROFLAVIN molecules and their components in the
Содержание
- 1. Modeling of NETROPSIN and PROFLAVIN molecules and their components in the
- 2. Physical-chemical and medical-biological properties of Netropsin (NT) and Proflavine (PF)
- 3. Building molecules of Netropsin (NT) and Proflavine (PF).
- 4. Optimization of moleculesNetropsin: E = 31,509668; RMS = 0,075803;Proflavine: E = 7,655725; RMS = 0,089366.
- 5. Table 1. – Value optimization energy for molecules of NETROPSIN (NT) and PROFLAVINE (PF).
- 6. Comparison spatial forms of molecule in a
- 7. Solv and bank
- 8. Studying the properties of molecules. The charges of molecules
- 9. Plotting different properties of a molecule Graph of the charge density of molecules
- 10. Graph electrostatic potential of molecules Netrospin (NT) and Proflavine (PV)
- 11. Netrospin (NT): 6,2702 (3,72431; -4,86833; 1,32067)Proflavine (PF):
- 12. Table 2. – Properties of molecules Netropsin (NT) and Proflavine (PF).
- 13. Analysis of molecular vibration, vibrational spectrum
- 14. Construction of complexes self- and heteroassociative molecules
- 15. Слайд 15
- 16. Слайд 16
- 17. Calculating the energy of hydrophobic interactions and
- 18. АAB = 269,77 AоАA = 679,63 AоАВ
- 19. ΔGВДВ = γВДВ * ΔA ΔGВДВ =
- 20. During the research:- The molecules of NETROPSIN
- 21. Скачать презентанцию
Physical-chemical and medical-biological properties of Netropsin (NT) and Proflavine (PF)
Слайды и текст этой презентации
Слайд 4Optimization of molecules
Netropsin: E = 31,509668; RMS = 0,075803;
Proflavine: E
= 7,655725; RMS = 0,089366.
Слайд 11Netrospin (NT): 6,2702 (3,72431; -4,86833; 1,32067)
Proflavine (PF): 1,95123 (1,88099; -0,00991577;
0,518722).
Dipole moment of molecules Netrospin (NT) and Proflavine (NT)
Слайд 17Calculating the energy of hydrophobic interactions and studying the behavior
dynamic of a molecular complex
G1 = 31,509668
G2 =
7,655725G3 = 28,54897
ΔGмм = G 3 – (G1 + G2)
ΔGмм = 28,542897 - (31,509668 + 7,655725) = -10,622496
Слайд 18АAB = 269,77 Aо
АA = 679,63 Aо
АВ = 393,35 Aо
ΔА = АAB - АA - АB
ΔА = 269,77
– 679,63 – 393,35 = -803,21 (Ао) 
Слайд 19ΔGВДВ = γВДВ * ΔA
ΔGВДВ = (-38.8) * (
-803,21) = 31164,548 (кал/моль*Ао),
ΔGгф = γгф * ΔA
ΔGгф = 46
* ( -803,21) = -36947,66 (кал/моль*Ао)ΔGсольв = ΔGВДВ + ΔGгф
ΔGсольв = (γВДВ + γгф) * ΔA = γ * ΔA = 7,2 * (-803,21) = -5783,112
Слайд 20During the research:
- The molecules of NETROPSIN (NT) and PROFLAVINE(PF)
were constructed ;
- Energies were calculated and structures of molecules
were optimized;- Properties of molecules were investigated ;
- Complexes of self- and heteroassociative molecules were constructed.
