CV Lattes
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Abstract
Acquisition of an HPC cluster as Shared-Facility in the Center for Computing in Engineering and Sciences (AU)
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Graduated in Physics from the State University of Campinas (1984), Ph.D. (PhD) - State University of New York at Stony Brook (1991), post-doctorate from Colorado State University, USA (1991-1993) and Associate Professor from the State University of Campinas (1999). He was Visiting Professor at the Institute for Theoretical Chemistry, University of Texas, Austin-TX, USA (2000-2001). He is currently Full Professor at the Institute of Chemistry at UNICAMP. Has experience in Physics and Chemistry, with an emphasis on Theoretical Chemistry, acting on the following subjects: simulation by molecular dynamics, statistical thermodynamics, structure and dynamics of liquids, dynamics of proteins and other biomolecular systems, enzymatic reactions and simulations by QM/MM. He was Vice-President of Research at UNICAMP 2017-2021 and is currently director of CEPID/FAPESP Center for Computing in Engineering and Sciences (https://cces.unicamp.br/). (Source: Lattes Curriculum)
| Articles published in Pesquisa FAPESP Magazine about the researcher: |
| Frío por un hilo |
| Cooling with a twist |
| El planeta plástico |
| Reutilizar, reemplazar, degradar |
| Plastic Planet |
| Reuse, replace, degrade |
| Un filtro distinto |
| A novel filter |
| News published in Agência FAPESP Newsletter about the researcher |
| TITULO |
| Articles published in other media outlets (0 total): |
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| VEICULO: TITULO (DATA) |
| VEICULO: TITULO (DATA) |
Research grants
- Multi-user Equipmente approved in grant 2013/08293-7, KAHUNA upgrade - HPE Apollo Gen10 supercomputer, AP.EMU
- CCES - Center for Computational Engineering and Sciences, AP.CEPID
Abstract
We propose the creation of a world-class multidisciplinary center dedicated to the development and application of advanced computational modeling techniques for the purpose of meeting the challenges in frontier problems in computational engineering and sciences, and promote substantial advancements in technological innovation, education and dissemination of knowledge in the broader area o…
- In silico screening and understanding of advanced nano-materials for molecular capture related to clean energy applications, AP.R
Abstract
Computer simulations benefit many areas of science and engineering. For example, we often see their use in the design of new air planes and automobiles. The realm of nanotechnology is no different, except that the simulations are at the molecular and atomic scale. Molecular simulation, as it is called, has developed into an indispensable tool to probe the atomic details of phenomena that …
- Structural biophysics of nuclear receptors and related proteins, AP.TEM
Abstract
Nuclear receptors are among the most important intracellular regulating molecules, that convey diverse internal and external signals into regulation of genetic programs. Genetic programming established or modified by these proteins affect virtually all the aspects of life of multicellular organisms. Transcriptional regulation and selectivity promoted by nuclear receptors nourished their i…
- Electron solvation in supercritical fluids, AR.EXT
(Only some records are available in English at this moment)
Scholarships in Brazil
- Molecular modeling of enzymes active on lignocellulosic substrates, BP.DR
Abstract
Lignocellulosic biomass is an extremely important renewable source of biomaterials and energy. The polysaccharides present in plants, comprised chiefly of cellulose fibers, is the largest source of carbohydrates on Earth, whereas lignin, another important component of plant cell walls, is the second largest source of aromatic compounds, being surpassed only by petroleum. The deconstructio…
- Molecular dynamics simulations of enzymes of biotechnological interest, BP.PD
Abstract
We propose applying extensive classical MD and QM/MM simulation techniques to design mutations that may increase the thermal stability and catalytic efficiency of enzymes for industrial applications. The primary focus of the project will be on xylanases and other Glicoside Hydrolases (GHs) for sacharification of linear polysaccharides from lignocellulosic biomass, but other enzymes of ind…
- Reaction mechanisms of enzymes and catalytic enhancement based on transition states and machine learning algorithms, BP.PD
Abstract
The subject of this postdoctoral research is the study of reaction mechanisms and catalytic efficiency of active enzymes on lignocellulosic substrates using advanced molecular modelling techniques. The enzymes of interest are primarily Esterases (e.g., Glucuronyl Esterases - GEs, Feruloyl Esterases - FAEs) and ²-glycosidases Glycoside Hydrolases (GHs). GEs/FAEs and GHs are involved in lig…
(Only some records are available in English at this moment)
- Mesoscopic architecture of lignocellulosic fibers, BP.PD
Abstract
In this project, we will apply structural topology optimization techniques based on finite element methods (FEM) and atomistic or particulate descriptions (Molecular Dynamics - MD or Discrete Element Method - DEM) of the different polymeric constituents to study thermal and mechanical properties of lignocellulosic fibers. The main challenge is to propose new evolutionary strategies to ide…
- Protein modeling of enzymes and complexes associated with the degradation of cellulose, BP.PD
Abstract
Metagenomics techniques and molecular dynamics modeling of proteins will be combined to identify and study new candidate enzymes for lignocellulosic biomass degradation for second generation ethanol production.
- Molecular modeling of carbohydrate-modifying enzymes, BP.DR
Abstract
Here, we propose to apply modern techniques of Molecular Dynamics (MD) simulations to study enzymes of interest to cellulosic biomass conversion. The primary focus of the proposed research lies on CBHs and EGs and other enzymes from fungi and bacteria. Our interest more specifically here is to explore protein-cellulose substrate binding at the atomistic level and to understand the mechani…
(Only some records are available in English at this moment)
Scholarships abroad
- Osteoporosis diagnosis through multiscale modeling of bone fracture using the boundary element method, molecular dynamics, and other computational methods, BE.EP.DD
Abstract
Osteoporosis-induced bone fracture is a major health concern. The rising average life expectancy implies that a greater fraction of the population will be afflicted by osteoporosis, a chronic condition which decreases bone toughness and increases fracture risk by deteriorating tissue structure from the molecular to the macroscopic length scale. If current medical diagnosis technologies re…
- Molecular modeling of GcoA enzyme activity on lignin, BE.EP.DR
Abstract
Lignin is a heterogeneous biopolymer present in plant cell walls and plays a major role in providing structural strength to plants and facilitating transportation of water and nutrients. Given its abundance (the second most abundant biopolymer on Earth), lignin is the major source of aromatic carbon on the planet, which highlights the opportunity of harnessing this renewable source for va…
- High-throughput discovery of energy landscapes in natural and designed nanobodies, BE.EP.PD
Abstract
Evolution has sampled just a tiny fraction of the protein sequence space. De novo protein design aims to explore the uncharted sequence space searching for customized proteins with diverse applications in biology and material sciences. For many years, the field relied in experimentally testing one protein at a time with a very low success rate. Recently, Dr. Rocklin has developed a high-t…
(Only some records are available in English at this moment)
Total / Available in English
| 2 / 2 | Ongoing research grants |
| 11 / 6 | Completed research grants |
| 4 / 4 | Ongoing scholarships in Brazil |
| 41 / 29 | Completed scholarships in Brazil |
| 9 / 8 | Completed scholarships abroad |
| 68 / 50 | All research grants and scholarships |
| Associated processes | |
- Paulo Cesar Telles de Souza
- Érica Teixeira Prates
- Rodrigo Leandro Silveira
- Lucimara Ramos Martins
- Leandro Martinez
- Tatiana Mello da Costa Faro
- Clarisse Gravina Ricci
- Caroline Simões Pereira
- Allan Jhonathan Ramos Ferrari
- Artur Hermano Sampaio Dias
- Amadeus Cavalcanti Salvador de Alcântara
- Monica Andrea Pickholz