Banca de DEFESA: LEONARDO CIRQUEIRA PIMENTEL

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
STUDENT : LEONARDO CIRQUEIRA PIMENTEL
DATE: 28/02/2023
TIME: 14:30
LOCAL: Meio virtual
TITLE:

Thermodynamic analysis of the partition process of small ligands into proteins and its concentration effects

KEY WORDS:

partition coefficient, sevoflurane, kv1.2 , small molecules , albumin , trichloroethanol , allostery

PAGES: 122
BIG AREA: Ciências Biológicas
AREA: Biologia Geral
SUMMARY:

Many biological processes are regulated by interactions with small ligands. As occupancy states and sites number grow, it becomes harder for nowadays available methods to characterize them. This problem can be solved by considering a new approach that molecule interaction is a partition to a phase that corresponds to the protein interface. In this work, the two-site approach is used for obtaining a partition coefficient from flooding simulations. From the partition coefficient, many properties in different concentrations can be reconstructed, e.g. titration curves and tridimensional ligand densities. Furthermore, the partition process is separated into steps from a thermodynamical cycle and each step and concentration influence are analyzed carefully. The results obtained were satisfactory close when compared to independent systems. The development of the tools in this work has a very promising application potential, being very useful to a myriad of small molecules interactions with proteins.

BANKING MEMBERS:
Externo à Instituição - Guilherme de Araújo Lucas - USP
Externo à Instituição - Guilherme Menegon Arantes - USP
Externo ao Programa - 1255916 - ANTONIO FRANCISCO PEREIRA DE ARAUJO
Interno - 1976153 - JOAO ALEXANDRE RIBEIRO GONCALVES BARBOSA
Presidente - 1666182 - WERNER LEOPOLDO TREPTOW