Prof. Goran Neshich
Computational Biology Research Group -
Embrapa Agricultural Informatics
Title of the talk:
“BlueStar STING platform for analysis of protein structure / function relationship:
Designing agrochemicals to fit new protein targets for bacterial, fungal and insect control”
Blue Star STING suite of programs for comprehensive analysis of structure, function and stability of proteins and their complexes, has matured over a decade of development. We will present the in silico process for identification of the catalytic site amino acids by means of selecting a range for values for a set of the STING_DB parameters - protein structure descriptors. Also, we developed a new hydrophobicity index which we now use for characterization of protein interfaces - details of which will be discussed within specific biological problems. Specific applications in agriculture and medicine will also be mentioned and discussed with emphasis on diseases such as the Amyotrophic lateral sclerosis (ALS), also called motor neuron disease, is a progressive paralytic disorder that is usually fatal within some years of onset of symptoms. The paralysis is due to degeneration of large motor neurons of the spinal cord, brainstem and motor cortex. About 10% of ALS cases are Familial ALS (FALS), and of these, around 25% are linked to mutations in sod1, the gene encoding Cooper/Zinc Superoxide Dismutase (SOD1). More than 90 FALS-linked SOD1 mutations have been discovered, and the Ala4Val (A4V) mutant is the most common revealed to date, accounting for ≈50% of SOD1-linked FALS cases.What we found with the help of MSSP module of BlueStar STING is that residues in mutated protein that are engaged in coordination of metal ions do show a very different Electrostatic Potential characteristics and this fact may well explain the changing in state of metal ion coordination which can lead to observed phenotype.
Ana Carolina Zeri, PhD
Brazilian Biosciences National Laboratory - CNPEM
Title of the talk:
“Espectroscopia por Ressonância Magnética Nuclear e aplicações”
Ljubica Tasic
Title of the talk:
“Chemical Biology seen through NMR“
Inter- and intra- molecular interactions are crucial for almost all processes in chemistry, biology and biochemistry, and one of the most powerful techniques in monitoring these interactions is NMR spectroscopy. Although many NMR experiments deal with biomolecules or small organic molecules in conditions distant from natural, still present the most proximate or similar circumstances to native ones.
The Chemical Biology Laboratory deals with NMR in drug-design and enzyme inhibition; monitoring the host-guest interactions in development of new drugs formulations; and other important protein-ligand and protein-protein interactions. Basically two different NMR approaches are being conducted, one based on small molecules investigations, other on isotope-labeled proteins, both having high impact upon examined cases.
On the other side, we also deal with metabolomics, accounting for systematic study of the unique chemical fingerprints that specific cellular processes leave behind, comparing symptomatic, infected and healthy subjects.
In comparison to NMR data, other spectroscopy and spectrometry techniques: circular dichroism (CD), emission fluorescence, mass spectrometry (MS), and small angle X-ray scattering (SAXS) are going to be commented and used to explain some NMR data.
Prof. Dr. Marcos Nogueira Eberlin
Title of the talk:
“Mass Spectrometry: Principles and Applications in Drug Characterization and Quality control”
Daniela Barretto Barbosa Trivella
Laboratorio Nacional de Biociencias -LNBio
Title of the talk:
“Interacao de ligantes com proteinas: bioquimica, biofisica e um pouco de modelagem molecular auxiliando o processo de drug discovery.”
Prof. Rafaela Ferreira
Department of Biochemistry and Immunology - Universidade Federal de Minas Gerais
Title of the talk:
“Docking e triagem virtual: conceitos básicos e aplicações”
Prof. Raghuvir Krishnaswamy Arni
Department of Physics
- Universidade Estadual Paulista "Júlio de Mesquita Filho"
Title of the talk:
“Structural Biology and applications”
Vasco Ariston de Carvalho Azevedo
Title of the talk:
“Omics of Corynebacterium pseudotuberculosis: our pathogens workhorse”
Prof Fernando Luiz Barroso da Silva
Title of the talk:
“Biofisico-quimica Computacional: De aspectos fisicos e metodologicos ao estudo de complexos moleculares de interesse biotecnologico”
Mario Tyago Murakami
Title of the talk:
“Cristalografia de Macromoleculas e suas aplicacoes em engenharia de proteinas”
Fabian Gilberto Villalta Romero
Title of the talk:
“Development of Pipeline Pilot protocols for automation of the Hit Through Virtual Screening and Drug Design processes”
Nowadays a different software and computer-aided application in the field of medicinal chemistry are available. Also, different compound database are available for the discovery and the optimizing of the biologically active ligands against new protein targets.
To take the best advantage of this resources we will introduce the Pipeline Pilot software as a useful tool for the development of protocols and work-flow for structure-based drug design, ligand-based drug design, chemical databases manipulation and variety of other chemoinformatics tools.
Inácio Yano
Title of the talk:
“Artificial Neural Network as a Tool for Predicting Ligand Pocket Residues”
1. Introduction to Linux Platform
2. Understanding of an artificial neural network functionality
3. Using package AMORE one of an ANNs of R Software
4. Example of a Predictive Application based on ANN
Ivan Mazoni
Title of the talk:
“Analysis of nano enabling environment for nucleation and maintenance of elements of secondary structure in the context of functional structural protein”
Izabella Agostinho Pena Neshich
Title of the talk:
“Hands on experience in using computational biology to aid research in area of molecular and structural biology”
José Augusto Salim
Title of the talk:
“Connecting biological information from different data repositories in order to gather the largest possible data set for protein structures”
José Gilberto Jardine
Title of the talk:
“How to produce bio diesel more effectively - computational biology approach”
Bioenergy - an alternative; world scenario of energy; Brazilian energy matrix; biofuels in the world; biofuels in Brazil; technological routes for bioethanol production; Biofuels - from the first to the fourth generation; History of biodiesel in Brazil; Regulatory and policy challenges for the production and use of biodiesel in Brazil; The agribusiness scenario for biofuels: potential for biodiesel in Brazil; raw materials to produce biodiesel; Biodiesel production process; transesterification; flowchart of the production of biodiesel by transesterification process; catalysts; homogeneous catalysis and heterogeneous catalysis; enzymatic catalysis; computational biology approach.
Luiz César Borro
Title of the talk:
“Statistical analysis of biological data using R”
