Development and application of coarse-graining force field in self-assembled systems

• Grant number: 17/03204-7
• Support Opportunities: Regular Research Grants
• Duration: June 01, 2017 - May 31, 2019
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Luis Gustavo Dias
• Grantee: Luis Gustavo Dias
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil

Abstract

Molecular modeling is an important tool for analysis of mechanism at nanoscopic level, contributing to the understanding of the phenomena and interpretation of experimental data. On the one hand, the set of computational techniques has been unceasingly developed, pursing better force fields that could reproduce the experimental data with precision. By other hand, another class of models (coarse-grained) has been worked and also developed. Coarse-grained models have less interactions sites or described by effective potentials, allowing to probe large spatial and temporal scales. The goal of this project is the development of a coarse-grained force Field (ELBA) for self-assembled systems (e.g., biomembranes, peptides, copolymers, surfactants) that reproduce in a consistent way the electrostatic and Van der Waals interactions. The coarse-grained force field will help in the interpretation of experiments results. (AU)

Scientific publications

(7)

(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)

HABENSCHUS, MAISA DANIELA; NARDINI, VIVIANI; DIAS, LUIS GUSTAVO; ROCHA, BRUNO ALVES; BARBOSA, JR., FERNANDO; MORAES DE OLIVEIRA, ANDERSON RODRIGO. In vitro enantioselective study of the toxicokinetic effects of chiral fungicide tebuconazole in human liver microsomes. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY, v. 181, p. 96-105, OCT 15 2019. (14/50945-4, 17/03204-7, 18/07534-4, 13/08166-5)

DE SOUZA, R. M.; RATOCHINSKI, R. H.; KARTTUNEN, MIKKO; DIAS, L. G.. Self-Assembly of Phosphocholine Derivatives Using the ELBA Coarse-Grained Model: Micelles, Bicelles, and Reverse Micelles. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 522-536, FEB 2020. (17/03204-7, 13/08166-5, 18/13867-6)

FREITAS, ADILSON A.; SHIMIZU, KARINA; DIAS, LUIS G.; QUINA, FRANK H.. Computational insights into substituent effects on the stability and reactivity of flavylium cation analogs of anthocyanins. ARKIVOC, n. 2, p. 146+, 2020. (13/08166-5, 17/03204-7)

ALVES, NELSON A.; DIAS, LUIS G.; FRIGORI, RAFAEL B.. Synergistic long-range effects of mutations underlie aggregation propensities of amylin analogues. Journal of Molecular Modeling, v. 25, n. 9, SEP 2019. (13/08166-5, 17/03204-7, 16/04176-4)

SIANI, P.; KHANDELIA, H.; ORSI, M.; DIAS, L. G.. Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics. Journal of Computer-Aided Molecular Design, v. 32, n. 11, p. 1259-1271, NOV 2018. (17/03204-7, 13/08166-5)

FONSECA, FRANCIELE S.; CARRAO, DANIEL B.; DE ALBUQUERQUE, NAYARA C. P.; NARDINI, VIVIANI; DIAS, LUIS G.; DA SILVA, RODRIGO M.; LOPES, NORBERTO P.; DE OLIVEIRA, ANDERSON R. M.. Myclobutanil enantioselective risk assessment in humans through in vitro CYP450 reactions: Metabolism and inhibition studies. Food and Chemical Toxicology, v. 128, p. 202-211, JUN 2019. (14/50945-4, 17/03204-7, 13/08166-5, 18/07534-4, 16/07597-0)

HABENSCHUS, MAISA DANIELA; CARRAO, DANIEL BLASCKE; PEREZ DE ALBUQUERQUE, NAYARA CRISTINA; PEROVANI, ICARO SALGADO; DA SILVA, RODRIGO MOREIRA; NARDINI, VIVIANI; LOPES, NORBERTO PEPORINE; DIAS, LUIS GUSTAVO; MORAES DE OLIVEIRA, ANDERSON RODRIGO. In vitro enantioselective inhibition of the main human CYP450 enzymes involved in drug metabolism by the chiral pesticide tebuconazole. Toxicology Letters, v. 351, p. 1-9, OCT 15 2021. (14/50945-4, 18/07534-4, 17/03204-7)