Munir Salomao Skaf

• 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 …

  In silico screening and understanding of advanced nano-materials for molecular capture related to clean energy applications, AP.R

• Abstract

  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…

  Structure and function of enzymes and auxiliary proteins from Trichoderma, active in cell-wall hydrolysis, AP.BIOEN.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…

  Structural biophysics of nuclear receptors and related proteins, AP.TEM

(Only some records are available in English at this moment)

• Abstract

  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…

  Cellulose Nanofibrillation in Mixed Solvents, BP.PD

• Abstract

  In this project we propose to carry out computational studies on the nanomorphology of Extracellular Matrices (ECM), such as plant cell walls and bacterial biofilms, aiming to provide insights into the molecular mechanisms underlying their degradation catalyzed by carbohydrate-active enzymes. The project constitutes natural extensions of current research that our group has been developing…

  Molecular Modeling of Macromolecular Systems of Biotechnological Interest, 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…

  Reaction mechanisms of enzymes and catalytic enhancement based on transition states and machine learning algorithms, BP.PD

(Only some records are available in English at this moment)

• 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…

  Osteoporosis diagnosis through multiscale modeling of bone fracture using the boundary element method, molecular dynamics, and other computational methods, BE.EP.DD

• 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…

  Molecular modeling of GcoA enzyme activity on lignin, BE.EP.DR

• 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…

  High-throughput discovery of energy landscapes in natural and designed nanobodies, BE.EP.PD

(Only some records are available in English at this moment)