Abstract
Acquisition of an HPC cluster as Shared-Facility in the Center for Computing in Engineering and Sciences (AU)
Universidade Estadual de Campinas (UNICAMP). Instituto de Química (IQ) (Institutional affiliation from the last research proposal) Birthplace: Brazil
Munir Skaf has a degree in Physics from the State University of Campinas, a PhD from the State University of New York at Stony Brook, a post-doctorate from Colorado State University. He was Visiting Professor at the Institute for Theoretical Chemistry, University of Texas, Austin. Skaf is a Full Professor at the Institute of Chemistry at UNICAMP since 2011 and has extensive expertise in Computational Biophysical Chemistry, with an emphasis on Computational Theoretical Chemistry, working mainly on the following topics: molecular dynamics simulation, statistical thermodynamics, relationship between dynamics, structure and function in biomolecular systems, enzymatic reactions, and QM/MM simulations. More recently, his group has dedicated efforts to applying artificial intelligence and machine learning methods to the study of proteins and other areas of chemoinformatics. He was Pro-Rector of Research at UNICAMP from 2017-2021 and is currently director of the CEPID/FAPESP Center for Computing in Engineering and Sciences (https://cces.unicamp.br/). He is a Level 1A Researcher at CNPq. (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 |
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News published in Agência FAPESP Newsletter about the researcher |
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Acquisition of an HPC cluster as Shared-Facility in the Center for Computing in Engineering and Sciences (AU)
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…
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 …
Lignocellulosic biomass, such as sugarcane bagasse, holds a promise of environmentally friendly bioenergy production in Brazil. However, enzymatic hydrolysis, currently considered a method of choice in biomass saccharification, is hampered by considerable cell-wall recalcitrance. To make this technology sustainable and cost effective, our comprehension of cellulose enzymatic hydrolysis sh…
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…
(Only some records are available in English at this moment)
The enzymatic breakdown of lignocellulosic biomass is crucial in producing biofuels and biochemicals, offering a sustainable alternative to fossil fuels. Cel7A cellobiohydrolase is one of the most efficient cellulases involved in this process, catalyzing the hydrolysis of cellulose into cellobiose. However, cellobiose and other carbohydrates, including glucose, mannan, xylan, and xyloolig…
Cellulose, the most abundant biopolymer on the Planet, exhibits remarkable mechanical properties due to its hierarchical structure and extensive hydrogen bonding network. However, its strong inter- and intramolecular interactions hinder dissolution, necessitating specialized solvent systems for effective fibrillation. This study will employ molecular dynamics (MD) simulations to investiga…
Cellulosic biomass is an abundant bioresource with diverse applications, including renewable energy generation and manufacturing of refined biofriendly structural materials, which have boosted the expansion of chemical synthesis utilizing cellulose derivatives. However, its industrial-scale processing faces significant challenges, primarily stemming from the high energy consumption and ch…
(Only some records are available in English at this moment)
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…
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…
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.
(Only some records are available in English at this moment)
Plastics are essential materials for modern society due to their specific properties, but the increasing levels of pollution steaming from plastic residues represents a global environmental crisis. Recently, a bacterium strain of Ideonella sakaiensis 201-F6, was isolated and demonstrated an unusual ability to degrade poly(ethylene terephthalate) (PET). The PETase from I. sakaiensis strain…
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…
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…
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)
2 / 2 | Ongoing grants |
12 / 7 | Completed research grants |
7 / 7 | Ongoing scholarships in Brazil |
43 / 31 | Completed scholarships in Brazil |
1 / 1 | Ongoing scholarships abroad |
9 / 8 | Completed scholarships abroad |
74 / 56 | All research grants and scholarships |
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