Posters

Category 'M'- Protein Structure and Function Prediction and Analysis'

Poster - M01

Identification of Mn/FeSODs structural determinants necessary to metal specificity

Laureana Stelmastchuk, University of São Paulo, Brazil

Richard Charles Garrat, Physics Institute of São Carlos, Brazil José Ribamar Ferreira-Júnior, School of Arts, Sciences and Humanitites, Brazil José Fernando Bachega, PUCRS, Brazil

Short Abstract: Superoxide dismutases are metalloenzymes that convert the superoxide anion in molecular oxygen and hydrogen peroxide. Iron and manganese SODs have homologous primary sequences and superposable crystallographic structures. However, at the catalytic level, both proteins diverged sufficiently to prevent interchange of their metallic centers.

Poster - M02

HOMOLOGY-BASED MODELING AND MOLECULAR DYNAMICS OF BOVINE PAPILLOMAVIRUS TYPE 5 E6

Tales Feitosa, Federal University of Sergipe, Brazil

Marcus Batista, Federal University of Sergipe, Brazil

Short Abstract: Bovine papillomavirus is a circular dsDNA virus that expresses three oncoproteins, E5, E6 and E7. Here we modeled BPV-5 E6 oncoprotein and analyzed its structural/functional aspects in comparison to E6 from BPV-1. The structure has a TM-score of 0.80784, 93.3% in Ramachandran plot and RMSD of 2.46 Å.

Poster - M03

Systematic assessment of homology models for the hERG K+ channel pore using molecular dynamics simulation

Marcelo Querino Lima Afonso, Universidade Federal de Minas Gerais, Brazil

Charlotte Colenso, Universidad Austral de Chile, Chile Christopher Dempsey, University of Bristol,

Short Abstract: hERG is a clinically important human potassium channel due to it's undesired drug interactions. There is no structure for hERG and alignment with other K+ channels is difficult. We made a systematic series of hERG pore models and used molecular dynamics to identify stable models that best matched experimental data.

Poster - M04

In Silico Characterization Of The HIUase/Transthyretin Protein Family By Decomposition Of Residue Correlation Networks And Structural Analysis

Natan Pedersolli, Federal University of Minas Gerais, Brazil

Lucas Bleicher, Federal University of Minas Gerais, Brazil

Short Abstract: HIUases/transthyretins are an example of divergent evolution, containing both enzymes in the purine metabolism pathway and a hormone transport protein. Here, we use residue conservation and correlation analysis to understand the sequence-structure-function relationships in this protein family and identify key residues in different members.

Poster - M05

Structural studies of two nuclear receptors of C. elegans

Natália Fontana, Universidade Federal de Minas Gerais, Brazil

Leonardo Lima, Universidade Federal de São João Del-Rei, Brazil Lucas Bleicher, Universidade Federal de Minas Gerais, Brazil

Short Abstract: Many C. elegans nuclear receptors share a drastic variation in the region defining DNA specificity in this transcription factor protein family. This study aims to elucidate the structure and dynamics of two of these receptors, and predict the DNA sequences they might bind to, using computational biology tools.

Poster - M06

AutoModel 0.5, a graphical interface for protein homology modeling: improved communication performance and alignment pipeline

Joao Luiz de Almeida Filho, Universidade Estadual do Norte Fluminense, Brazil

Jorge Hernandez Fernandez, Universidade Estadual do Norte Fluminense, Brazil

Short Abstract: AutoModel is a homology modeling tool that aims to facilitate complexes modeling through an intuitive graphical interface. The AutoModel 0.5 has better network performance and, enables use of multi-sequence alignment with structural profile. AutoModel is a beta web-service and able: template searching, alignment, heteroatoms recognition, modeling, loop refinement, and assessment procedures.

Poster - M07

Characterizing the Physicochemical Properties of SiO2-Supported Membranes: A Molecular Dynamics Study

Sebastian Gutierrez-Maldonado, Fundacion Ciencia & Vida, Chile

Maria Jose Retamal, Pontificia Universidad Catolica de Chile, Chile Marcelo Cisternas, Pontificia Universidad Catolica de Chile, Chile Ulrich Volkmann, Pontificia Universidad Catolica de Chile, Chile Tomas Perez-Acle, Fundacion Ciencia & Vida, Chile

Short Abstract: Various biotechnological applications have arisen from the manufacturing of synthetic membranes. These applications range from modelling the function of cell membranes to developing biosensors with the incorporation of membrane proteins. Synthetic membranes, composed mainly by phospholipid bilayers supported on solid surfaces, have several advantages over similar systems, as they are stable, easy to manufacture and they exhibit lipid mobilities similar to those found in vesicles. However, upon inclusion of membrane proteins, the proximity to the solid support becomes a liability in terms of protein functionality, also limiting lateral displacements of the protein. Several approaches have been employed to solve this problem, with the incorporation of polymers in the form of cushions being one of the most widely used. In previous work carried out by our group, a biocompatible polysaccharide (Chitosan) and a dipalmitoylphosphatidylcholine (DPPC) lipid bilayer were deposited from the gas phase in high vacuum onto a Si(100) surface covered with its native SiO2 layer, providing a hydrated support. This system was further characterized by Raman spectroscopy, very high resolution ellipsometry and atomic force microscopy. These results showed that the presence of chitosan was essential for both DPPC bilayer formation and stability when subjected to temperature changes. In order to provide a complementary description to experimental data, we have built an in silico model of this synthetic membrane. This model allows us to describe the physicochemical properties of the Si(100)/SiO2/chitosan/DPPC system by means of molecular dynamics simulations. Our work focuses on characterizing the membrane in terms of its area per lipid, order parameter, lateral diffusion, among other properties. This gives us an insight of the interactions occurring at the atomic and molecular level between the polysaccharide and the bilayer. These simulations are being performed using an United Atom forcefield description and the GROMACS simulation package. Our results indicate that the interaction between chitosan and DPPC affects the ordering of the alkane tails of the bilayer, although leaving the area per lipid unmodified. Still, further description of the system is needed as the incorporation of the Si(100)/SiO2 solid support will introduce more variations to the ones already described in the present work.

Poster - M08

Rational discovery of new capsaicin analogues as TRPV1 activators

Javier Cáceres, Universidad Andrés Bello, Chile

Romina Sepúlveda, Universidad Andrés Bello, Chile Camila Navas, Universidad Andrés Bello, Chile Ramón Latorre, Universidad de Valparaíso, Chile Fernando González-Nilo, Universidad Andrés Bello, Chile

Short Abstract: TRPV1 is an polymodal non-selective cation channel that has been proposed as the integrator of diverse noxious stimulus in the pain generation pathway. This research aims to identify novel activators of TRPV1 by taking capsaicin as a model for structure-ligand interaction and to unravel the structure-function relationship in channel gating.

Poster - M09

Transition between PrPC and PrPSc in monomers and trimers studied by Normal Modes Analysis and Activated Molecular Dynamics simulations

Angelica Lima, Universidade Federal do ABC, Brazil

Antônio Braz, Universidade Federal do ABC, Brazil David Perahia, Ecole Normale Supérieure de Cachan, France, France Luis Paulo Scott, Universidade Federal do ABC, Brazil

Short Abstract: PrPC and PrPSc have the same primary structure, but the structure of PrPSc remains unknown. So, to investigate and understand the structure of PrPSc and aggregates is important to understanding the mechanisms of diseases. Our results showed a model of PrPSc used Normal Modes Analysis and Molecular Dynamics.

Poster - M10

ASTA-FUNK: Alternative Splicing Transcriptional Analyses analyzing FUNctional Kraft

Vitor Coelho, National Laboratory for Scientific Computing, Brazil

Michael Sammeth, National Laboratory for Scientific Computing, Brazil

Short Abstract: ASTA-FUNK is an automated and efficient stand-alone program to study how diversity of a custom transcriptome with a high degree of AS translates into functional variation, based on standard transcriptome annotations (in GTF, Gene Transfer Format) and profile Hidden Markov Models of domains from Pfam.

Poster - M11

Virtual screening aiming to the identification of inhibitors against ribose 5-phosphate isomerase from Trypanosoma cruzi

Vanessa Castilho, Fundação Oswaldo Cruz, Brazil

Ernesto Caffarena, Fundação Oswaldo Cruz, Brazil Ana Carolina Guimarães, Fundação Oswaldo Cruz, Brazil

Short Abstract: In this work, we have used molecular docking techniques to identify potential inhibitors against the enzyme ribose 5-phosphate isomerase of Trypanosoma cruzi (TcR5PI). Virtual screening studies were carried out using AutoDock Vina with the crystal structure of TcR5PI prepared with and without the critical water molecules in the active site.

Poster - M12

GPCR identification in Fusarium graminearum

Emmanuel Bresso, Universidade de Brasilia / EMBRAPA, Brazil

Bernard Maigret, CNRS, France Natalia Florencio Martins, EMBRAPA, Brazil

Short Abstract: Fusarium graminearum is a filamentous fungus and is a highly destructive pathogen of cereals which reduces grain quality rather than grain production. As already existent fungicides are moderately effective, we identify and characterize GPCRs from Fusarium graminearum proteome in order to find a target to a new fungicide.

Poster - M13

In silico analysis and expression profile of the ubiquitin-conjugating enzyme family in Schistosoma mansoni

Marcela Costa, Universidade Federal de Ouro Preto, Brazil

Victor Oliveira, Universidade Federal de Ouro Preto, Brazil Roberta Pereira, Universidade Federal de Ouro Preto, Brazil William Borges, Universidade Federal de Ouro Preto, Brazil Renata Guerra-Sá, Universidade Federal de Ouro Preto, Brazil

Short Abstract: Ubiquitination is a post-translational modification, with a crucial role during Schistosoma mansoni life cycle. Here, we identified in silico 17 ubiquitin conjugating enzymes within the parasite genome and report on its conservation, evidenced by phylogeny analysis and structure homology modelling, besides of gene expression levels across the parasite’s life cycle.

Poster - M14

Force field influence on peptides dynamics: an analysis of three-dimensional models of C-terminal extension of cysteine protease B of Leishmania (L.) amazonensis

Deborah dos Santos, Fundação Oswaldo Cruz, Brazil

Carlos Alves, Fundação Oswaldo Cruz, Brazil Ernesto Caffarena, Fundação Oswaldo Cruz, Brazil

Short Abstract: This study proposes structural models for the cyspep to analyze its structural stability by molecular dynamics under the influence of different force fields. Results suggest cyspep might adopt a β-sheets conformation while α-helix were not stable. The GROMOS force field best reproduced the prediction of secondary structure elements.

Poster - M15

Impact of alternative processing of transcripts by spliced leader trans-splicing in the predicted proteome of Schistosoma mansoni

Jéssica Hickson Rios, Universidade Federal de Minas Gerais, Brazil

André Reis , UFMG, Brazil Michele Pereira, UFMG, Brazil Carolina Castro, UFMG, Brazil Mainá Bitar, UFMG, Brazil Mariana Boroni, UFMG, Brazil Glória Franco, UFMG, Brazil

Short Abstract: The spliced leader trans-splicing (SLTS) has been shown to be alternatively regulated by using distinctive acceptors sites throughout the transcript body, however its importance to S. mansoni is still unrevealed. The aim of this study was to investigate the impact of alternative processing by SLTS in the proteome of parasite.

Poster - M16

Identifying Drug Repositioning Targets Using Text Mining

Eduardo Barçante, FIOCRUZ, Brazil

Milene Jezuz, FIOCRUZ, Brazil Felipe Duval, FIOCRUZ, Brazil Ernesto Caffarena, FIOCRUZ, Brazil Oswaldo Cruz, FIOCRUZ, Brazil Fabricio Silva, FIOCRUZ, Brazil

Short Abstract: The main purpose of this work is to explore the PubMed database from the National Library of Medicine. Through this database of digital textual documents, we aim to develop a method capable of identifying protein terms that will serve as a substrate to laboratory practices for repositioning drugs.

Poster - M17

Structural and dynamical transitions in Ankyrin repeat proteins

R. Gonzalo Parra, Buenos Aires University, Argentina

R. Gonzalo Parra, Protein Physiology Laboratory, Argentina Diego U. Ferreiro, Protein Physiology Laboratory, Argentina

Short Abstract: Structural and dynamical transitions in Ankyrin repeat proteins R. Gonzalo Parra, Diego U. Ferreiro Background Repeat proteins are composed of tandem copies of similar motifs that can spontaneously self-organize in symmetrical structural forms. Ankyrin repeat proteins comprise a naturally abundant family present in all phyla, most frequently found enriched in eukaryotes and their pathogens. These proteins are typically constructed a variable number of copies of a ~33 residues length motif, often interspread with other non-repeating elements. How do the relatively small sequence variations change the population of the structural forms? Description We curated all the high-resolution structural data for ankyrin-repeat containing proteins and used a geometric approach to define repeat-units and repeat-arrays [1]. We calculated the energetics of the native-contact networks and analysed the local frustration patterns [2] of the different repeating elements, the array of repeats and the insertions or deletions with respect to canonical units. We quantified the degree of conservation of the energetic state over the canonical positions and for the interactions that these present in the natively folded forms. Coarse grained molecular simulations were performed with the AWSEM package [3] and representative ankyrin-repeat structures in order to relate the energetic heterogeneities to structural transitions. Results We found that natural ankyrin-repeat proteins are composed of at least three different types of repeat-units that differ in the stabilization gained by the burial from solvent upon folding. These energies are reflected in differential sequence signatures and secondary structure composition of the repeat-types. We found that natural repeat-arrays present patches of highly frustrated interactions that are typically localized in specific regions: in the insertions between repeat-units, at binding-sites for protein-protein interactions, and at the terminal repeats. The degree of conservation of the frustration states of canonical positions is highly correlated with the variations of the sequence along the family. The positions that have high conservation of the frustrated state at the single residue level are connected by a minimally frustrated interaction network. We speculate that consensus sequences stabilize the overall fold by maximizing the energetic gap between the folded and unfolded states establishing a network of minimally frustrated interactions both within and between adjacent repeats. We will discuss how the dynamical properties of these molecules may emerge from the differential energetic distribution along an array of repeating elements. [1] RG Parra , R Espada , IE ánchez , MJ. Sippl , and DU. Ferreiro. “Detecting repetitions and periodicities in proteins by tiling the structural space . J Phys Chem B. 2013 [2] M. Jenik, RG. Parra, LR Radusky, A Turjanski, PG Wolynes, DU Ferreiro. “Protein Frustratometer : A Tool to Localize Energetic Frustration in Protein Molecules”. Nucleic Acids Res. 2012 Jul;40(Web Server issue) [3] Davtyan A1, Schafer NP, Zheng W, Clementi C, Wolynes PG, Papoian GA. AWSEM-MD: protein structure prediction using coarse-grained physical potentials and bioinformatically based local structure biasing. J Phys Chem B. 2012

Poster - M18

New Pharmasite Fuzzy: A Comparative research of active sites by using fuzzy pharmacophoric fingerprints.

Fábio Santos, Universidade Federal de Minas Gerais, Brazil

Júlio César Dias Lopes, Universidade Federal de Minas Gerais, Brazil

Short Abstract: The identification and comparison between ligand-binding sites in protein structures is a crucial task in structural bioinformatics, and has applications in important areas. Thus, this work used fuzzy fingerprints to compare active or binding sites for several benchmark datasets.

Poster - M19

Visual and interactive strategies to reveal patterns of protein-ligand interactions

Alexandre Fassio, Universidade Federal de Minas Gerais, Brazil

Sabrina Silveira, Universidade Federal de Minas Gerais, Brazil Raquel Cardoso de Melo-Minardi, Universidade Federal de Minas Gerais, Brazil

Short Abstract: We propose visual and interactive strategies to depict the types of interactions established between a protein and its ligands and materialized these strategies into a tool called nAPOLI (Analysis of PrOtein Ligand Interactions). nAPOLI is a quite different approach which aims at being more easy and intuitive.�

Poster - M20

Dynamic behavior study of the human P2X7 receptor through comparative modeling and molecular dynamics

Rafael Soares, Instituto Oswaldo Cruz, Brazil

Short Abstract: This work proposes a P2X7R structural model, in its open state, inserted in a lipid bilayer composed of dipalmitoylphosphatidylcholine (DPPC) to analyze the dynamics of channel closure and ions passage.

Poster - M21

Flexibly Constrained Clustering for Imprecise Data Integration and Enzyme Functional Clustering

Elisa Boari de Lima, Universidade Federal de Minas Gerais, Brazil

Raquel Minardi, Universidade Federal de Minas Gerais, Brazil Wagner Meira Jr., Universidade Federal de Minas Gerais, Brazil

Short Abstract: Our main goal is to propose a strategy for selecting and combining pieces of evidence of functional similarity between pairs of enzymes, and to analyze the impact of their integration as constraints imposed on a clustering algorithm using flexibly constrained clustering and genetic programming.

Poster - M22

A Statistical Model for prediction of hydrogen/deuterium exchange based on data from Normal Mode Analysis.

Lucas Machado, FIOCRUZ, Brazil

Mauricio Costa, Fiocruz, Brazil Luiz Carvalho, Fiocruz, Brazil Leonardo Bastos, Fiocruz, Brazil Ernesto Caffarena, Fiocruz, Brazil Paulo Ricardo Batista, Fiocruz , Brazil

Short Abstract: Predicting protein flexibility is a major challenge of the computational biology. Experimental studies of the hydrogen/deuterium exchange (HX) rates in proteins can infer dynamics. We developed a statistical-based method to predict the HX-rates of some proteins from the normal modes analysis of its structures.

Poster - M23

Recognition of a suitable receptor structure for the virtual screening of novel HIV-1 reverse transcriptase inhibitor

Lucianna Santos, Fundação Oswaldo Cruz, Brazil

Vanessa Silva, Fundação Oswaldo Cruz, Brazil Fancielly Costa, Universidade Federal de Minas Gerais, Brazil Ernesto Caffarena, Fundação Oswaldo Cruz, Brazil Rafaela Ferreira, Universidade Federal de Minas Gerais, Brazil

Short Abstract: Identification of an appropriate HIV-1 reverse transcriptase structure to achieve better results in virtual screening of a large subset of compounds by means of computational techniques. The focus are on high resolution structures in complex with known inhibitors.

Poster - M24

Researching Patterns on Proteins Disordered Regions Through Data Mining

Andre Kliousoff, ABC Federal University, Brazil

Luis Paulo Scott, UFABC, Brazil

Short Abstract: This work consists in to investigate patterns in primary / secondary structure, looking for physicochemical properties of the regions of disorder and in their neighborhoods.For this purpose two data mining techniques (association rules and clustering analysis) were applied over a protein disordered regions database.

Poster - M25

Identification of highly mutated regions in DNA binding proteins from whole-exome sequences of tumors

Juan Pablo Bascur, Universidad Andres Bello, Chile

Daniel Pizarro, Universidad Andres Bello, Chile Daniel Eduardo Almonacid, Universidad Andres Bello, Chile

Short Abstract: Mutations from tumor exomes were analyzed to determine the mutated beyond expectation proteins. From this set, the ones with specific interaction with DNA were compared using blastp and visualized in a sequence similarity network. Clusters of homologous sequences were aligned and their mutations mapped to identify highly mutated regions.

Poster - M26

Epitopes From Different Species Share Different Characteristics

Camila Oliveira, Universidade Federal de Minas Gerais, Brazil

Andrea Vilela, Universidade Federal de Minas Gerais, Brazil Benjamin Viart, Universidade Federal de Minas Gerais, Brazil Edgar Kozlova, Universidade Federal de Minas Gerais, Brazil Carlos Olortegui, Universidade Federal de Minas Gerais, Brazil Liza Felicori, Universidade Federal de Minas Gerais, Brazil

Short Abstract: This work presents the difference in epitope recognition in different species through experimental and computacional approaches. It shows that different animals produce different antibodies capable of recognizing the antigen effectively but in different regions. Besides that, epitopes can be grouped according to animal genus based on epitope physicochemical properties.

Poster - M27

Comparative modelling and structural analysis of metalloproteinase of Leishmania (Viannia) braziliensis

Amanda Hammes, Fundação Oswaldo Cruz, Brazil

Ernesto Raúl Caffarena, Fundação Oswaldo Cruz, Brazil Carlos Roberto Alves, Fundação Oswaldo Cruz, Brazil

Short Abstract: This study aims to build three-dimensional structures of metalloproteinases of Leishmania V. braziliensis by means of comparative modeling technique. Bearing in mind the find of potential leishmanicidal compounds, virtual screening method will be used with Dock 6.6 program against a pre-selected ligand dataset extracted from ZINC.

Poster - M28

Distribution analysis of genes involved in nitrogenase ADP-Ribosylation

Flávia Costa, Universidade Federal do Paraná, Brazil

Luciano Fernandes Huergo, Universidade Federal do Paraná, Brazil Leonardo Magalhães Cruz, Universidade Federal do Paraná, Brazil Emanuel Maltempi de Souza, Universidade Federal do Paraná, Brazil Fábio de Oliveira Pedrosa, Universidade Federal do Paraná, Brazil

Short Abstract: Bioinformatics analysis to discover homologs organisms of the Azospirillum brasilense’s ADP-ribosiltrasnferase (DraT) and ADP-ribosyl-hydrolase (DraG) enzymes, responsible for the ADP-ribosylation process, related to the Biological Nitrogen Fixation process.

Poster - M29

Is there a voltage-controlled hydraulic gating mechanism in human Connexin Hemichannels?

Tomas Perez-Acle, Fundación Ciencia & Vida, Chile

Claudia Pareja, Fundación Ciencia & Vida, Chile Yerko Escalona, Fundación Ciencia & Vida, Chile Jose Antonio Garate, Fundación Ciencia & Vida, Chile Alejandro Bernardin, Fundación Ciencia & Vida, Chile Agustin Martinez, Universidad de Valparaíso, Chile Isaac Garcia, Universidad de Valparaíso, Chile Juan Carlos Saez, Universidad Católica de Chile, Chile Raul Araya, Fundación Ciencia & Vida, Chile Tien Huynh, IBM Watson Research Center, USA Minor Outlying Islands Seung-gu Khan, IBM Watson Research Center, USA Minor Outlying Islands Ruhong Zhou, IBM Watson Research Center, USA Minor Outlying Islands

Short Abstract: Connexins (Cxs) are proteins constituents of gap junction channels that connect the cytoplasm of adjacent cells by the end-to-end docking of two Cx hemichannels. Despite the broad interest to understand the functional state of Cx-based channels, there are still many unanswered questions regarding structure-function relationships, perm-selectivity, and gating mechanisms. Using molecular dynamics simulations to characterize hCx26 internal water structure and dynamics, six intracellular (IC) pockets were identified per hemichannel. During our molecular dynamics simulations, we found that the IC pocket becomes quickly hydrated from the early stage of equilibration remaining hydrated afterward for the rest of the production. A detailed characterization of the dynamics and ordering of water including conformational variability of residues forming the IC pockets, together with multiple sequence alignments, allowed us to propose a functional role for this cavity. Then, we found that Arg-143 and Phe-29 establish strong interactions with water molecules within the IC pocket. In vitro experiments demonstrate that Arg-143 plays an essential role on the hCx26 hemichannel activity. These findings might provide new insights into the molecular mechanism on gating of hCx26 hemichannels as well as novel potential drug design strategies for Cx-related diseases.

Poster - M30

Using sequence similarity networks to understand the distribution of the β-glucuronidase activity in the GH-A clan of the glycosyl hydrolase superfamily

Nelly Arriagada, Universdad Andrés Bello, Chile

Daniel Almonacid Coronado, Universidad Andres Bello, Chile

Short Abstract: Starting from the sequence information present in the CAZy database, we created sequence similarity networks for all enzymes belonging to clan GH-A of the glycosyl hydrolase superfamily. We then mapped functional information into the generated networks to rationalize the structure-function linkage paradigm for the clan and especially for β-glucuronidases.

Poster - M31

Identifying new transient receptor potential (TRP) channels in organisms from across the eukaryotic domain

Melissa Alegría-Arcos, Universidad Andrés Bello, Chile

Felipe Bravo, Universidad Andrés Bello, Chile Ignacio Varas, Universidad Andrés Bello, Chile Sebastian Brauchi, Universidad Austral de Chile, Chile Daniel Almonacid, Universidad Andrés Bello, Chile

Short Abstract: We identified new TRP channels in all eukaryotic organisms by creating a sequence similarity network. This network identified over 7000 uncharacterized proteins that have high similarity with functionally characterized members of the TRP subgroup. Our analyses underpin the robustness of the architecture of TRP channels through evolution.

Poster - M32

Increasing references for improve the residue-residue interaction characterization

Cristiano Monteiro, Centro Universitário de Belo Horizonte, Brazil

Sandro Renato Dias, CEFET-MG, Brazil Otaviano Martins Monteiro, Faculdade Anhanguera de Belo Horizonte, Brazil

Short Abstract: This work aims to improve the characterization of the interactions between amino acid residues on Residue Interaction Database (RID) tool by increasing the number of references applied. Will be used existing information about a protein with known three-dimensional structure obtained through the free public Protein Data Bank (PDB).

Poster - M33

Use of procedure in MySQL for database search optimization in biological data

Sandro Renato Dias, CEFET-MG, Brazil

Otaviano Monteiro Faculdade Anhanguera de Belo Horizonte, Brazil Sandro Renato Dias, CEFET-MG, Brazil Cristiano Martins Monteiro, Centro Universitário de Belo Horizonte - UniBH, Brazil

Short Abstract: This work presents the use of the procedure in MySQL to optimize the search in biological database. With this optimization, the processing to compare the atomic distances of different proteins and propose changes will have higher performance.

Poster - M34

Generation of a β-glucuronidase with enhanced affinity for codeine-6-glucuronide

Nicole Garcia, Universidad Andrés Bello, Chile

Ignacio Varas, Universidad Andrés Bello, Chile Manuel Rosas, Kura Biotec, Chile Daniel Almonacid, Universidad Andrés Bello, Chile

Short Abstract: We generated in silico mutations of the active-site residues of E. coli β-glucuronidase, used for hydrolysis of drugs in doping tests. This active-site mutations allowed us to improve the binding affinity of the enzyme for codeine-6-glucuronide, which is inefficiently hydrolyzed by the E.coli β-glucuronidase available commercially.

Poster - M35

Pipeline for the automatic generation of sequence similarity networks

Ignacio Varas, Universidad Andrés Bello, Chile

Melissa Alegria-Arcos, Universidad Andrés Bello, Chile Daniel Almonacid, Universidad Andrés Bello, Chile

Short Abstract: We developed an automated pipeline for the generation of sequence similarity networks in order to reduce the time and risk of human error in their generation. The pipeline was developed in python, and has been applied to study the evolution of enzymes in cancer, classification of transmembrane proteins, among others.

Poster - M36

Analysis of the active and inactive states of EGFR kinase domain by pockets and cavities structural properties comparison

Marcia Hasenahuer, Universidad Nacional de Quilmes, Argentina

Yanina Powazniak, Fundación Investigar - Argenomics, Argentina Guillermo Bramuglia, Fundación Investigar-Argenomics, Argentina Gustavo Parisi, Universidad Nacional de Quilmes, Argentina María Silvina Fornasari, Universidad Nacional de Quilmes, Argentina

Short Abstract: We aim to present a structural and physicochemical characterization of EGFR kinase pockets that differentiate active and inactive conformations. Also, we try to elucidate the effect of single aminoacid substitutions -including some unique to Argentinian patients- in those pockets, that could trigger the unregulated kinase activity found in many tumors.

Poster - M37

Using conformational preferences of amino acid residues and meta-heuristics to predict 3-D protein structures

Bruno Borguesan, Federal University of Rio Grande do Sul, Brazil

Marcio Dorn Federal University of Rio Grande do Sul, Brazil Bruno Grisci, Federal University of Rio Grande do Sul, Brazil Marcio Dorn, Federal University of Rio Grande do Sul, Brazil Mario Inostroza-Ponta, University of Santiago, Chile, Chile

Short Abstract: None On File

Poster - M38

An improved nucleic acid parameter set for the force field based in genetic algorithm coupled with quantum calculations.

Rodrigo Kato, UFMG, Brazil

Frederico Silva, UFMG, Brazil Gisele Pappa, UFMG, Brazil Jadson Belchior, UFMG, Brazil

Short Abstract: This study the dihedral is reparametrized in order to test the proposed approach, i.e, GA coupled with quantum mechanics calculations. The new reparametrized potential energy function is used to determine the structure of a PDB molecule (1r4h). The structure was improved about 82% compared with previous published results.

Poster - M39

Molecular modeling of Phospholipase D (Sphingomyelinase) from Corynebacterium pseudotuberculosis (CpEMaseD) in the Development of Potential Microbicides Molecules

Alberto Oliveira Junior, Universidade Federal de Minas Gerais, Brazil

Francielly da Costa, Universidade Federal de Minas Gerais, Brazil Rafaela Ferreira, Universidade Federal de Minas Gerais, Brazil Vasco Azevedo, Universidade Federal de Minas Gerais, Brazil

Short Abstract: Corynebacterium pseudotuberculosis is a gram-positive, facultative anaerobic organism and etiological agent of caseous lymphadenitis (CLA), disease that affects mainly sheep and goats. literature indicates the enzyme phospholipase D is involved in the pathogenesis. In this work we aim to propose a three-dimensional model of the structure of PLD from Cp.

Poster - M40

Finding new, more efficient beta-glucuronidases in the glycosyl hydrolase family 2 for hydrolysis of morphine-6-glucuronide and codeine-6-glucuronide

Catalina Valdivia, Universidad Andrés Bello, Chile

Daniel Almonacid, Universidad Andrés Bello, Chile Paullette Arriagada, Universidad Andrés Bello, Chile Manuel Rozas, Kura Biotec, Chile

Short Abstract: Metabolism of xenobiotics involves their conjugation with glucuronic acid. Hydrolysis of the conjugates to detect drugs in biological samples is usually performed using a commercial E. coli enzyme. We aim to find new, more efficient, naturally occurring glucuronidases to hydrolyze conjugates that aren't efficiently processed by the commercially available enzyme.

Posters

Poster Presentation List & Schedule

Odd numbers:
Poster set up: Day 1 - all day long
Take down: Day 2 after Poster Session
Size: Up to 90cm width x 120 cm height

Even Numbers:
Poster set up: Day 2 after Poster session and Day 3 until the first coffee break
Take Down: Day 3 after Poster Session
Size: Up to 90cm width x 120 cm height