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Comparison of non-specific potentials with structure-based potentials in protein folding

Grant number: 17/25130-5
Support Opportunities:Scholarships in Brazil - Scientific Initiation
Effective date (Start): February 01, 2018
Effective date (End): December 31, 2019
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Vitor Barbanti Pereira Leite
Grantee:Murilo Nogueira Sanches
Host Institution: Instituto de Biociências, Letras e Ciências Exatas (IBILCE). Universidade Estadual Paulista (UNESP). Campus de São José do Rio Preto. São José do Rio Preto , SP, Brazil


Faced with the challenge of understanding the process of protein folding through computational simulations, minimalist physical models have emerged based on different premises and experimental observations. A model that presents efficiency and low computational cost is the model based on structure, in which its potential is obtained through the native structure of a protein. Due to its direct correlations with experimental data, this model was widely tested and used by the scientific community, to be a reference for coarse-grained computational models. However, there are also models that use statistical regularities of bioinformatics, such as the AWSEM (Associative memory, Water-mediated, Structure and Energy Model), whose differential is the ability to predict the structure of a protein from of its sequence. The main objective of this project is to carry out simulations using both models, to compare their results with the experimental data, and to explore their complementary aspects. (AU)

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Scientific publications
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
DA SILVA, FERNANDO B.; DE OLIVEIRA, VINICIUS M.; SANCHES, MURILO N.; CONTESSOTO, VINICIUS G.; LEITE, VITOR B. P.. Rational Design of Chymotrypsin Inhibitor 2 by Optimizing Non-Native Interactions. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 982-988, . (16/19766-1, 16/13998-8, 17/09662-7, 17/25130-5, 18/11614-3, 18/18668-1)

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