In silico structural studies of globular proteins (homology 3D-modeling, molecular dynamics simulations and MD trajectory analyses) are undertaken, in the framework of scientific collaborations.
Person in charge: Dr. Metaxia Vlassi, Researcher A, Please Contact here
In silico structural analyses can be performed at the HPIs computing center through the services offered by the Laboratory of Bacteriology.
Available methods and programs are: Molecular Dynamics (Free Energy Perturbation and Umbrella Sampling) through the GROMACS package, small molecule parameterization for the Amber family of force fields using quantum mechanical simulations (Amber and ORCA packages), docking simulations using HADDOCK and AUTODOCK and model building through MODELLER.
Structural studies are enriched with computational calculations and molecular simulations. To this end, Molecular Docking, Molecular Dynamics simulations (AMBER 12), Drug Screening and Molecular Mechanics and Modeling are available. 3D vision2 wireless glasses (nVIDIA) compatible with the above computer programs are also available.
Visit the provider's website: http://inspired.aua.gr/instruct/
Server consists of 24 units of 8-core Intel Xeon 2.8GHz workstations with 32GB internal memory each.
Intel Core i5-3570 CPU @3.40GHz x4
Various programms for structural studies are used for the analyses of X-ray diffraction data. Concerning X-ray crystallography analysis, the ccp4i programm suite, phenix, pymol and coot are used. For Molecular dynamics Amber programm suite is used, and for SAXS data analysis ATSAS programm suite.
Dr. Metaxia Vlassi holds a B.Sc in Physics (University of Patras, Greece) and a Ph.D. in X-ray Crystallography ( University of Patras, Greece in collaboration with the Université Catholique de LLN, Belgium). M.V. is heading the “Protein Structure & Molecular Modeling” laboratory of the Institute of Biosciences & Applications (ΙΒ-Α) of NCSR “Demokritos”. In 1998, MV was actively involved in the establishment of the “Centre for Crystallographic Studies of Macromolecules” (CCM) facility of NCSR “D” and since 2013 she is in charge of the Circular Dichroism (CD) Lab at IB-A/NCSR "D". MV’s current research activities focus on in silico structural studies (with emphasis on molecular dynamics simulations) of proteins aiming at unraveling sequence/structure/function relationships. She has published 50 peer reviewed articles. Person in charge of the in sillico structural studies of NCSR Demokritos node.
Nastazia Lesgidou holds a B.Sc degree in Physics (Aristotle University of Thessaloniki, department of Physics) and a MSc degree in Bioinformatics (Department of Biology, Kapodistrian University of Athens). She is currently pursuing a PhD degree in structural in silico studies of proteins associated with diseases, at the department of Molecular Biology of Democritus University of Thrace in collaboration with NCSR "Demokritos". She is a graduate associate at the laboratory of the Institute of Biosciences & Applications (ΙΒ-Α) of NCSR “Demokritos” since June 2018.
Professor Elias Eliopoulos is the Director of the Genetics Laboratory at the Biotechnology Department of the Agricultural University of Athens (A.U.A.) and leads the bioinformatics and structural biology group. He is professor of Biochemistry, a biophysicist and crystallographer by training with considerable experience in biomolecular structure analysis, epitope mapping of protein receptors, genetic polymorphisms and variation, cloning, with experimental and computational methods, protein structure prediction, ligand and drug design, protein design, in silico antibody design and biosoftware development. The group has experience and international reputation on computational protein folding, ab initio and homology modeling of proteins derived from edge gene research and membrane protein modeling. The group is also involved in many ligand computational design projects for pharmaceutical, medicinal and agricultural applications.
Server consists of 24 units of 8-core Intel Xeon 2.8GHz workstations with 32GB internal memory each.
Intel Core i5-3570 CPU @3.40GHz x4
Stratos Mylonas studied at the Molecular Biology and Genetics Department at the Democritus University of Thrace in Alexandroupolis and conducted his BSc thesis research at the Immunology lab of Prof. Chris D. Platsoucas at the Temple University of Philadelphia. He was accepted at the EMBL International PhD program and joined the lab of Dr. Dmitri Svergun at EMBL Hamburg, Germany focusing on method development and structural analysis of flexible proteins using Small Angle Scattering. After his PhD, he joined the lab of Dr Naoto Yagi at Spring-8, JASRI, Japan working on the structural analysis and simulations of surfactant assemblies, as potential gene delivery systems, and DNA polypods working mostly in collaboration with the group of Prof. Kazuo Sakurai at the University of Kitakyushu. He, then, worked at the lab of Prof. Michael Kokkinidis at IMBB-FORTH in Heraklion, Crete and was involved in several projects including a protein folding model protein, designing enzymes with new specificities, non-coding RNAs and bacterial Type III Secretion Systems. He will soon join the Department of Chemistry at University of Ioannina as an Assistant Professor of Biochemistry. He is interested in the structural analysis of biological macromolecules, combining information from experimental and computational methods for the better understanding of structure-function relations.
EDUCATION
2019: PhD in Structural Biology and Protein Biomaterials (UoC, IMBB-FORTH - Greece)
2012: M.Sc. in Protein Biotechnology (UoC-Greece)
2009: Diploma Degree in Biology (UoC-Greece)
WORKING EXPERIENCE
Oct 2019 – Now: Post-Doctoral Researcher at I.M.B.B.-F.O.R.TH, Greece
(Laboratory of Structural Biology)
Sep 2020 – Now: Autonomous teaching and exam organizing of the under-graduate courses
"Enzymatic Biotechnology" and “Protein Engineering” at the Dept. of
Biology of the Uni. of Crete
2014 – 2020: Experienced scientist position at I.M.B.B.-F.O.R.TH, Greece (InnovCrete project /FP7-Regpot program) and at University of Crete
Oct. 2010 –Jan. 2011: Laboratory Teaching Assistant of Microbiology Teaching Lab
at the Dept. of Biology, Uni. of Crete
SELECTED PUBLICATIONS
*Kefala K., Kotsifaki D., Providaki M., Kapetaniou E., Rahme L. and Kokkinidis M. Purification, crystallization and preliminary X-ray diffraction analysis of the C-terminal fragment of the MvfR protein of Pseudomonas aeruginosa. (2012). Acta. Cryst F, 68, 695-697
*Kefala A., Kotsifaki D., Providaki M., Amprazi M. and Kokkinidis M. Expression, purification and crystallization of a protein resulting from the inversion of the aminoacid sequence of a helical bundle. (2017). ). Acta. Cryst F, 73, 51-53
Dimovasili C., Fadouloglou V.E., Kefala A., Providaki M., Kotsifaki D, Sarrou I., Plaitakis A., Zaganas I. and Kokkinidis M. Crystal structure of glutamate dehydrogenase 2, a positively selected novel human enzyme involved in brain biology and cancer pathophysiology. Journal of Neurochemistry (accepted)
RESEARCH PROFILE
Being in a Structural Biology group since 2011, Dr. Kefala A. has studied deeply the protein folding problem, elucidating the relation between amino acid sequence and structural properties of α-helical bundles. The knowledge obtained was used for protein design leading to bio-derived materials for bio-medical applications and basic research through structural studies of protein folding through reverse sequences.
Notable achievements include:
The elucidation of the protein folding of mutants of the α-helical protein Rop that is used as a canonical paradigm of this structural motif.
Protein design of novel protein-based biomaterials with specific engineered properties.
EDUCATION
2008: PhD at the European Molecular Biology Laboratory (EMBL) Hamburg Outstation, Germany (joint PhD with Heidelberg University, Germany).
2004: Diploma degree from the Department of Molecular Biology and Genetics, Democritus University of Thrace.
WORKING EXPERIENCE
2014-present: Experienced Scientist (Post-doctoral researcher) at IMBB-FORTH (partially funded from the REGPOT-InnovCrete program).
2013: Military Service.
2009-2012: Post-doctoral researcher at the Japan Synchrotron Radiation Research Institute jointly with the Department of Chemistry and Biochemistry, Kitakyushu University, Japan (JST-CREST grant).
SELECTED PUBLICATIONS
Mylonas E., Yagi N., Fujii S., Ikesue K., Ueda T., Moriyama H., Sanada Y., Uezu K., Sakurai K., Okobira T. (2019) Structural analysis of a calix[4]arene-based Platonic Micelle. Sci Rep, 9, 1982.
Charova S.N., Gazi A.D., Mylonas E., Pozidis C., Sabarit B., Anagnostou D., Psatha K., Aivaliotis M., Beuzon C.R., Panopoulos N.J., Kokkinidis M. (2018) Migration of Type III Secretion System Transcriptional Regulators Links Gene Expression to Secretion. mBio, 9(4), e01096-18.
Bernadó, P., Mylonas, E., Petoukhov, M.V., Blackledge, M. and Svergun, D.I. (2007). Structural Characterization of Flexible Proteins Using Small-Angle X-ray Scattering. JACS, 129, 5656-5664.
Tidow, H., Melero, R., Mylonas, E., Freund, S.M.V., Grossmann, J.G., Carazo, J.M., Svergun, D.I., Valle, M. and Fersht, A.R. (2007). Quaternary structures of tumor suppressor p53 and a specific p53 DNA complex. Proc Natl Acad Sci U S A, 104, 12324-12329.
Mylonas, E., Hascher, A., Bernadó, P., Blackledge, M., Mandelkow, E. and Svergun, D.I. (2008). Domain Conformation of Tau Protein Studied by Solution Small-Angle X-ray Scattering. Biochemistry, 47, 10345-10353.
SCΗOLARSHIPS, AWARDS and GRANTS
2004-2008: EMBL Fellowship, European Molecular Biology Laboratory (EMBL) Hamburg, Germany
2003: Academic Excellence Scholarship, Democritus University of Thrace- State Scholarships Foundation (IKY)
RESEARCH PROFILE
Efstratios Mylonas has worked on various systems such as proteins with intrinsic flexibility, non-coding RNAs, multimeric assemblies of proteins, protein-nucleic acids and even surfactants with potential use as non-viral gene delivery systems.
Notable achievements include:
The development of the Ensemble Optimization Method (EOM) for the analysis of flexible proteins, one of the most cited methods in the SAXS field.
The elucidation of the domain conformation of the natively unfolded protein tau, important in Alzheimer’s disease pathology.
The elucidation of structure of the full length tumor suppressor p53 free and in complex with DNA.
Structural analysis of surfactant assemblies with potential as gene delivery systems with SAXS and molecular dynamics simulations which led to the discovery of platonic micelles.
Characterization of nucleic acids with unusual structures, such as the immunostimulatory polypod-DNA and the cell cycle regulator non-coding RNA 6S.
Design of a restriction enzyme with new specificity.
Discovery of a direct link between expression and secretion in phytopathogenic Type III Secretion System by use of the same protein components.