Correlations between dynamics, structure and function in protein: computer simulations and algorithms

• Grant number: 10/16947-9
• Support Opportunities: Regular Research Grants
• Start date: December 01, 2010
• End date: November 30, 2012
• Field of knowledge: Biological Sciences - Biophysics - Molecular Biophysics
• Principal Investigator: Leandro Martinez
• Grantee: Leandro Martinez
• Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• City of the host institution: Campinas

Abstract

O número de estruturas proteicas determinadas experimentalmente, seja por cristalografia ou por ressonância magnética nuclear, tem crescido exponencialmente. Estas estruturas fornecem bases moleculares para a compreensão de mecanismos biofísicos, e assim têm importância fundamental na biologia e biofísica modernas. No entanto, são conformações médias em torno das estruturas mais estáveis nas condições experimentais. Em uma grande parte dos sistemas, estruturas médias ou de energia mínima não são suficientes para a elucidação de mecanismos. Muitas vezes, nem mesmo aspectos estruturais são plenamente compreendidos, pois as interações em nível molecular têm uma complexidade e riqueza insuspeitadas. As relações entre estrutura, dinâmica e função de proteínas são o cerne deste projeto de trabalho. O objetivo é identificar, em sistemas de interesse biológico, problemas nos quais os dados experimentais são insuficientes para uma compreensão funcional. Metodologias computacionais serão usadas, e desenvolvidas, para a abordagem de problemas específicos, sendo Simulações de Dinâmica Molecular uma das componentes metodológicas essenciais. Entre as metodologias já em desenvolvimento destacam-se a amostragem de trajetórias fora do equilíbrio visando o tratamento mecânico-estatístico de eventos raros em sistemas biomoleculares e a identificação funcional por mecanismos de redistribuição de energia vibracional. Os sistemas de interesse imediato são: Receptores Nucleares Hormonais, Mutações de Hemoglobina Humana, Toxinas de Antraz e Estabilidade de Proteínas em Solventes Supercríticos e Enzimas associadas à degradação de celulose. O objetivo deste projeto é dar subsídios materiais para o estabelecimento de um grupo de pesquisa em modelagem computacional de proteínas no Instituto de Física de São Carlos da USP, instituição de grande tradição tradição em estudos experimentais biofísicos e estruturais de proteínas diversas. (AU)

Scientific publications

(40)

(The scientific publications listed on this page originate from the Web of Science or SciELO databases. Their authors have cited FAPESP grant or fellowship project numbers awarded to Principal Investigators or Fellowship Recipients, whether or not they are among the authors. This information is collected automatically and retrieved directly from those bibliometric databases.)

SEGATO, FERNANDO; BERTO, GABRIELA L.; DE ARAUJO, EVANDRO ARES; MUNIZ, JOAO RENATO; POLIKARPOV, IGOR. Expression, purification, crystallization and preliminary X-ray diffraction analysis of Aspergillus terreus endo-beta-1,4-glucanase from glycoside hydrolase family 12. ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, v. 70, n. 2, p. 267-270, FEB 2014. (08/05637-9, 09/52840-7, 10/16947-9)

MARTINEZ, LEANDRO. MEASURING THE CONDUCTIVITY OF VERY DILUTE ELECTROLYTE SOLUTIONS, DROP BY DROP. Química Nova, v. 41, n. 7, p. 814-817, JUL 2018. (13/05475-7, 10/16947-9, 13/08293-7)

SIQUEIRA, TAYANE HONORATO; MARTINEZ, LEANDRO. Molecular simulations of fluconazole-mediated inhibition of sterol biosynthesis. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, MAY 2019. (10/16947-9, 13/08293-7)

DE OLIVEIRA, IVAN PIRES; MARTINEZ, LEANDRO. The shift in urea orientation at protein surfaces at low pH is compatible with a direct mechanism of protein denaturation. Physical Chemistry Chemical Physics, v. 22, n. 1, p. 354-367, JAN 7 2020. (17/02201-4, 18/24293-0, 10/16947-9, 13/08293-7)

DE OLIVEIRA, IVAN PIRES; LESCANO, CAROLINE HONAISER; DE NUCCI, GILBERTO. In Silico Mapping of Essential Residues in the Catalytic Domain of PDE5 Responsible for Stabilization of Its Commercial Inhibitors. SCIENTIA PHARMACEUTICA, v. 87, n. 4, DEC 2019. (13/22360-9, 10/16947-9, 13/08293-7, 13/05475-7, 17/02201-4, 17/26687-3)

DOS SANTOS, RICARDO N.; BOTTINO, GUILHERME F.; GOZZO, FABIO C.; MORCOS, FARUCK; MARTINEZ, LEANDRO. Structural complementarity of distance constraints obtained from chemical cross-linking and amino acid coevolution. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, v. 88, n. 4, NOV 2019. (18/14274-9, 10/16947-9, 15/13667-9, 18/24293-0, 13/08293-7, 14/17264-3)

CAMPOS, LIVIA WEIJENBORG; ZENATTI, PRISCILA PINI; PISSINATO, LEONARDO GRANATO; RODRIGUES, GISELE O. LIBANIO; ARTICO, LEONARDO LUIS; GUIMARAES, THAIS RAFAEL; ARCHANGELO, LETICIA FROHLICH; MARTINEZ, LEANDRO; BROOKS, ANDREW J.; YUNES, JOSE ANDRES. Oncogenic basic amino acid insertions at the extracellular juxtamembrane region of IL7RA cause receptor hypersensitivity. Blood, v. 133, n. 11, p. 1259-1263, MAR 14 2019. (12/12802-1, 14/20015-5, 10/16947-9, 13/08293-7)

DE OLIVEIRA, IVAN PIRES; LESCANO, CAROLINE HONAISER; DE NUCCI, GILBERTO. Q817G mutation in phosphodiesterase type 5: Conformational analysis and dissociation profile of the inhibitor Tadalafil. CHEMICAL BIOLOGY & DRUG DESIGN, v. 93, n. 4, p. 419-429, APR 2019. (13/08293-7, 13/05475-7, 10/16947-9)

DOS SANTOS, RICARDO N.; FERRARI, ALLAN J. R.; DE JESUS, HUGO C. R.; GOZZO, FABIO C.; MORCOS, FARUCK; MARTINEZ, LEANDRO. Enhancing protein fold determination by exploring the complementary information of chemical cross-linking and coevolutionary signals. Bioinformatics, v. 34, n. 13, p. 2201-2208, JUL 1 2018. (13/08293-7, 13/05475-7, 16/13195-2, 14/17264-3, 15/13667-9, 10/16947-9)

FERRARI, ALLAN J. R.; GOZZO, FABIO C.; MARTINEZ, LEANDRO. Statistical force-field for structural modeling using chemical cross-linking/mass spectrometry distance constraints. Bioinformatics, v. 35, n. 17, p. 3005-3012, SEP 1 2019. (13/08293-7, 13/05475-7, 18/14274-9, 16/13195-2, 14/17264-3, 13/23814-3, 10/16947-9)

FERRARI, ALLAN J. R.; CLASEN, MILAN A.; KURT, LOUISE; CARVALHO, PAULO C.; GOZZO, FABIO C.; MARTINEZ, LEANDRO. TopoLink: evaluation of structural models using chemical crosslinking distance constraints. Bioinformatics, v. 35, n. 17, p. 3169-3170, SEP 1 2019. (13/08293-7, 13/05475-7, 18/14274-9, 16/13195-2, 10/16947-9)

LOPEZ, ALVARO J.; MARTINEZ, LEANDRO. Parametric models to compute tryptophan fluorescence wavelengths from classical protein simulations. Journal of Computational Chemistry, v. 39, n. 19, p. 1249-1258, JUL 15 2018. (13/08293-7, 13/05475-7, 10/16947-9)

JARA, GABRIEL E.; MARTINEZ, LEANDRO. Anthrax Edema Factor: An Ion-Adaptive Mechanism of Catalysis with Increased Transition-State Conformational Flexibility. Journal of Physical Chemistry B, v. 120, n. 27, p. 6504-6514, JUL 14 2016. (13/08293-7, 13/05475-7, 13/22360-9, 10/16947-9)

MARTINEZ, LEANDRO. Automatic Identification of Mobile and Rigid Substructures in Molecular Dynamics Simulations and Fractional Structural Fluctuation Analysis. PLoS One, v. 10, n. 3, MAR 27 2015. (13/05475-7, 10/16947-9)

MARTINEZ, LEANDRO. Introducing the Levinthal's Protein Folding Paradox and Its Solution. Journal of Chemical Education, v. 91, n. 11, p. 1918-1923, NOV 2014. (13/05475-7, 10/16947-9)

BIRGIN, ERNESTO G.; MARTINEZ, J. M.; MARTINEZ, LEANDRO; ROCHA, GERD B.. Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 9, n. 2, p. 1043-1051, FEB 2013. (06/53768-0, 08/00468-4, 10/16947-9)

MARTINEZ, LEANDRO. MEASURING THE CONDUCTIVITY OF VERY DILUTE ELECTROLYTE SOLUTIONS, DROP BY DROP. Química Nova, v. 41, n. 7, p. 4-pg., 2018-07-01. (13/08293-7, 13/05475-7, 10/16947-9)

SIQUEIRA, TAYANE HONORATO; MARTINEZ, LEANDRO. Molecular simulations of fluconazole-mediated inhibition of sterol biosynthesis. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, v. 38, n. 6, p. 11-pg., 2019-05-15. (13/08293-7, 10/16947-9)

PICCOLI, VINICIUS; MARTINEZ, LEANDRO. Correlated counterion effects on the solvation of proteins by ionic liquids. JOURNAL OF MOLECULAR LIQUIDS, v. 320, p. 16-pg., 2020-12-15. (18/24293-0, 13/08293-7, 10/16947-9)

PICCOLI, VINICIUS; MARTINEZ, LEANDRO. Ionic liquid solvation of proteins in native and denatured states. JOURNAL OF MOLECULAR LIQUIDS, v. 363, p. 15-pg., 2022-07-30. (20/04916-3, 13/08293-7, 18/24293-0, 18/14274-9, 10/16947-9)

BOTTINO, GUILHERME F.; FERRARI, ALLAN J. R.; GOZZO, FABIO C.; MARTINEZ, LEANDRO. Structural discrimination analysis for constraint selection in protein modeling. Bioinformatics, v. 37, n. 21, p. 3766-3773, NOV 1 2021. (13/08293-7, 16/13195-2, 19/17007-4, 10/16947-9, 18/14274-9)

PEREIRA, ANDER F.; PICCOLI, VINICIUS; MARTINEZ, LEANDRO. Trifluoroethanol direct interactions with protein backbones destabilize a-helices. JOURNAL OF MOLECULAR LIQUIDS, v. 365, p. 11-pg., 2022-09-01. (20/04549-0, 20/04916-3, 18/14274-9, 18/24293-0, 13/08293-7, 10/16947-9)

PEREIRA, ANDER FRANCISCO; MARTINEZ, LEANDRO. Helical Content Correlations and Hydration Structures of the Folding Ensemble of the B Domain of Protein A. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 64, n. 8, p. 10-pg., 2024-04-03. (10/16947-9, 20/04549-0, 18/14274-9, 18/24293-0, 13/08293-7)

SEGATO, FERNANDO; BERTO, GABRIELA L.; DE ARAUJO, EVANDRO ARES; MUNIZ, JOAO RENATO; POLIKARPOV, IGOR. Expression, purification, crystallization and preliminary X-ray diffraction analysis of Aspergillus terreus endo-beta-1,4-glucanase from glycoside hydrolase family 12. ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS, v. 70, p. 4-pg., 2014-02-01. (09/52840-7, 08/05637-9, 10/16947-9)

MARTINEZ, LEANDRO. omplexMixtures.jl: Investigating the structure of solutions of complex-shaped molecules from a solvent-shell perspectiv. JOURNAL OF MOLECULAR LIQUIDS, v. 347, FEB 1 2022. (10/16947-9, 18/14274-9, 18/24293-0, 13/08293-7)

PICCOLI, VINICIUS; MARTINEZ, LEANDRO. Correlated counterion effects on the solvation of proteins by ionic liquids. JOURNAL OF MOLECULAR LIQUIDS, v. 320, n. A, DEC 15 2020. (18/24293-0, 10/16947-9, 13/08293-7)

LESCANO, CAROLINE HONAISER; DE OLIVEIRA, IVAN PIRES; ZAMINELLI, TIAGO; BALDIVIA, DEBORA DA SILVA; DA SILVA, LUAN RAMOS; NAPOLITANO, MAURO; MENDES SILVERIO, CAMILA BITENCOURT; LINCOPAN, NILTON; SANJINEZ-ARGANDONA, ELIANA JANET. Campomanesia adamantium Peel Extract in Antidiarrheal Activity: The Ability of Inhibition of Heat-Stable Enterotoxin by Polyphenols. PLoS One, v. 11, n. 10, OCT 20 2016. (13/08293-7, 13/05475-7, 10/16947-9)

CENSONI, LUCIANO; MUNIZ, HELOISA DOS SANTOS; MARTINEZ, LEANDRO. A network model predicts the intensity of residue-protein thermal coupling. Bioinformatics, v. 33, n. 14, p. 2106-2113, JUL 15 2017. (13/05475-7, 10/16947-9, 13/08293-7)

SILVEIRA, RODRIGO L.; MARTINEZ, JULIAN; SKAF, MUNIR S.; MARTINEZ, LEANDRO. Enzyme Microheterogeneous Hydration and Stabilization in Supercritical Carbon Dioxide. Journal of Physical Chemistry B, v. 116, n. 19, p. 5671-5678, MAY 17 2012. (10/08680-2, 10/16947-9)

MINO-GALAZ, GERMAN A.. Allosteric Communication Pathways and Thermal Rectification in PDZ-2 Protein: A Computational Study. Journal of Physical Chemistry B, v. 119, n. 20, p. 6179-6189, MAY 21 2015. (13/05475-7, 10/16947-9)

DE OLIVEIRA, IVAN PIRES; JARA, GABRIEL ERNESTO; MARTINEZ, LEANDRO. Molecular mechanism of activation of Burkholderia cepacia lipase at aqueous-organic interfaces. Physical Chemistry Chemical Physics, v. 19, n. 46, p. 31499-31507, DEC 14 2017. (13/08293-7, 13/05475-7, 13/22360-9, 10/16947-9)

LIMA, LEONARDO H. F.; SERPA, VIVIANE I.; ROSSETO, FLAVIO R.; SARTORI, GERALDO RODRIGUES; DE OLIVEIRA NETO, MARIO; MARTINEZ, LEANDRO; POLIKARPOV, IGOR. Small-angle X-ray scattering and structural modeling of full-length: cellobiohydrolase I from Trichoderma harzianum. Cellulose, v. 20, n. 4, p. 1573-1585, AUG 2013. (09/52840-7, 07/08706-9, 08/56255-9, 08/05637-9, 10/16947-9)

BATISTA, MARIANA R. B.; MARTINEZ, LEANDRO. Dynamics of Nuclear Receptor Helix-12 Switch of Transcription Activation by Modeling Time-Resolved Fluorescence Anisotropy Decays. BIOPHYSICAL JOURNAL, v. 105, n. 7, p. 1670-1680, OCT 1 2013. (10/16947-9)

BLEICHER, LUCAS; PRATES, ERICA T.; GOMES, THIAGO C. F.; SILVEIRA, RODRIGO L.; NASCIMENTO, ALESSANDRO S.; ROJAS, ADRIANA L.; GOLUBEV, ALEXANDER; MARTINEZ, LEANDRO; SKAF, MUNIR S.; POLIKARPOV, IGOR. Molecular Basis of the Thermostability and Thermophilicity of Laminarinases: X-ray Structure of the Hyperthermostable Laminarinase from Rhodothermus marinus and Molecular Dynamics Simulations. Journal of Physical Chemistry B, v. 115, n. 24, p. 7940-7949, JUN 23 2011. (10/08680-2, 09/14107-6, 10/18849-4, 10/16947-9)

MARTINEZ, LEANDRO; SHIMIZU, SEISHI. Molecular Interpretation of Preferential Interactions in Protein Solvation: A Solvent-Shell Perspective by Means of Minimum-Distance Distribution Functions. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 13, n. 12, p. 6358-6372, DEC 2017. (13/08293-7, 13/05475-7, 10/16947-9)

OLIVEIRA, IVAN P.; MARTINEZ, LEANDRO. Molecular basis for competitive solvation of the Burkholderia cepacia lipase by sorbitol and urea. Physical Chemistry Chemical Physics, v. 18, n. 31, p. 21797-21808, AUG 31 2016. (10/16947-9, 13/08293-7, 13/05475-7)

CENSONI, LUCIANO; MARTINEZ, LEANDRO. Prediction of kinetics of protein folding with non-redundant contact information. Bioinformatics, v. 34, n. 23, p. 4034-4038, DEC 1 2018. (13/08293-7, 13/05475-7, 10/16947-9)

LOPEZ, ALVARO J.; BARROS, EMILIA P.; MARTINEZ, LEANDRO. On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 60, n. 2, p. 747-755, FEB 2020. (13/08293-7, 18/24293-0, 10/16947-9)

SONORA, MARTIN; MARTINEZ, LEANDRO; PANTANO, SERGIO; MACHADO, MATIAS R.. Wrapping Up Viruses at Multiscale Resolution: Optimizing PACKMOL and SIRAH Execution for Simulating the Zika Virus. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 1, p. 408-422, JAN 25 2021. (10/16947-9, 13/08293-7, 18/14274-9, 18/24293-0)

MARTINEZ, LEANDRO. CellListMap.jl: Efficient and customizable cell list implementation for calculation of pairwise particle properties within a cutoff. COMPUTER PHYSICS COMMUNICATIONS, v. 279, p. 12-pg., 2022-10-01. (10/16947-9, 13/08293-7, 18/14274-9, 18/24293-0)