BrainMap

Mr. Calin Gabriel Floare

Dr.

Researcher - INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

Researcher | Teaching staff | Scientific reviewer

Web of Science ResearcherID: B-5564-2011

Curriculum Vitae (04/03/2024)

Expertise & keywords

Molecular aggregation pathway, and in silico inhibitors screening of cataract-associated gamma D-crystallin congenital defect Call name: P 4 - Proiecte de cercetare exploratorie - PCE-2021
PN-III-P4-PCE-2021-0316 2022 - 2024

Role in this project: Key expert

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

Project partners: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: https://www.itim-cj.ro/PNCDI/antictract/

Abstract:

Cataract is a major cause of blindness worldwide, either as a result of age-related degenerative modifications, or genetic mutations, causing abnormal aggregation of eye lens crystallins. While age-related cataracts occur only in adults, inherited congenital cataracts manifest in early childhood. Currently the only effective treatment that can be applied for cataract is surgery, without any possibility of prevention. A complete elucidation of the molecular mechanism of crystallin aggregation is essential for understanding cataract formation. The proposed research aim to investigate the molecular aggregation pathway of the Pro23Thr mutation in human gamma D-crystallin (hγD-P23T), as a representative variant causing congenital cataract. We plan to get new insights into the interaction mechanism inside the eye lens causing hγD-P23T aggregation, and its escape from chaperone surveillance. In addition, potential inhibitors interfering with the phase-separation mechanism, will be tested against hγD-P23T aggregation.

This work will involve methods that allow structural, and interactions details inside eye lens, primarily NMR spectroscopy, ITC, in silico inhibitors screening, aggregation supperssion bioassay in vitro, and molecular docking. Combining this integrated structural biology approach to study cataract, is a promising perspective for the anti-cataract drug development.

SYNERGICSTIC ACTIVES SYSTEMS FOR REGENERATIVE COSMETICS Call name: P 2 - SP 2.1 - Proiect de transfer la operatorul economic
PN-III-P2-2.1-PTE-2021-0303 2022 - 2024

Role in this project:

Coordinating institution: SANIMED INTERNATIONAL IMPEX S.R.L.

Project partners: SANIMED INTERNATIONAL IMPEX S.R.L. (RO); INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO); UNIVERSITATEA BUCURESTI (RO)

Affiliation:

Project website: https://www.sanimed.ro/proiect-grace_36.html

Abstract:

The GRACE project aims to obtain and characterize a range of integrative products, designed to regenerate the epidermis affected by superficial lesions, solar radiation, radiation therapy, or bedsores, using specifically functionalized hydrogels with complexes of inclusion of active ingredients in host molecules. These supramolecular complexes will represent the innovative component in the formulation of a new range of products with applications in the field of regenerative cosmetics. In concrete terms, the GRACE project aims to obtain a range of 3 products: single-dose hydrogel (for superficial lesions), cream gel (for skin affected by radiation) and cleansing gel (for gentle debris removal and cleaning of superficial lesions). In this sense, the project will stimulate the investment in research - technological development from the beneficiary company, as well as the consolidation of the company's potential actor on the domestic and international market, highly competitive, of dermato-cosmetic products. In the alternative, the project will develop the company's traditional partnerships with scientific research institutions, in order to connect Romanian applied research to the requirements of the national and European socio-economic environment.

CONTROL OF ELECTRONIC PROPERTIES IN FERROELECTRIC PEROVSKITE HETEROSTRUCTURES: FROM THEORY TO APPLICATIONS Call name:
PN-III-P4-ID-PCCF-2016-0047 2018 - 2022

Role in this project: Key expert

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE - DEZVOLTARE PENTRU FIZICA MATERIALELOR BUCURESTI RA

Project partners: INSTITUTUL NATIONAL DE CERCETARE - DEZVOLTARE PENTRU FIZICA MATERIALELOR BUCURESTI RA (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE - DEZVOLTARE PENTRU FIZICA MATERIALELOR BUCURESTI RA (RO)

Project website: http://infim.ro/en/project/control-of-electronic-properties-in-ferroelectric-perovskite-heterostructures-from-theory-to-applications/

Abstract:

The main objective of the project is to obtain ferroelectric materials with controlled electronic properties at the same level as these properties are controlled in Si. This will be realized by hetero-valent doping, correlated with stress engineering and band gap engineering without affecting, as much as possible, the ferroelectric properties. The main objective is complex and ambitious because, up to date, there was no experimental demonstration that it possible to obtain n or/and p type conduction in epitaxial ferroelectrics. The successful achievement of this objective will open a new domain, that of ferroelectric electronics or ferrotronics, by producing electronic devices of p-n homo-junction type or junction transistors with ferroelectric materials. Two types of materials are envisaged, namely lead titanate-zirconate (PZT with tetragonal structure and a mixed bismuth ferrite (BFO) with bismuth chromit (BCO). In the first case the heterovalent doping will be studied on Pb or Zr/Ti sites with the aim to obtain n and p type conduction. The final goal is to produce a p-n homo-junction based on epitaxial PZT films. In the second case band gap engineering will be tested by varying the Fe/Cr content, and the dominant conduction mechanism will be identified, the goal being to use the material in photovoltaic applications. The activities will contain: theoretical studies regarding the relation between dopants, electronic properties and the ferroelectricity, including self-doping effects or electrostatic doping; target preparation for deposition of thin films; epitaxial growth of the film; characterization activities of the structure and physical properties. Not only classic doping in the target is envisaged but also doping during the epitaxial growth. The consortium is composed of 4 teams from three different institutions, including a number of 14 young researchers full time equivalent.

Controlling the electronic properties in heterostructures based on ferroelectric perovskites: from theory to applications Call name: P 4 - Proiecte Complexe de Cercetare de Frontieră
PN-III-P4-ID-PCCF-2016-0047 2018 - 2022

Role in this project:

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE - DEZVOLTARE PENTRU FIZICA MATERIALELOR BUCURESTI RA

Project partners: INSTITUTUL NATIONAL DE CERCETARE - DEZVOLTARE PENTRU FIZICA MATERIALELOR BUCURESTI RA (RO); INSTITUTUL NATIONAL DE CERCETARE - DEZVOLTARE PENTRU FIZICA MATERIALELOR BUCURESTI RA (RO); INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO); UNIVERSITATEA POLITEHNICA DIN BUCURESTI (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: http://infim.ro/en/project/control-of-electronic-properties-in-ferroelectric-perovskite-heterostructures-from-theory-to-applications/

Abstract:

The main objective of the project is to obtain ferroelectric materials with controlled electronic properties at the same level as this properties are controlled in Si. This will be realized by hetero-valent doping, correlated with stress engineering and band gap engineering without affecting, as much as possible, the ferroelectric properties. The main objective is complex and ambitious because, up to date, there was no experimental demonstration that it possible to obtain n or/and p type conduction in epitaxial ferroelectrics. The successful achievement of this objective will open a new domain, that of ferroelectric electronics or ferrotronics, by producing electronic devices of p-n homo-junction type or junction transistors with ferroelectric materials. Two types of materials are envisaged, namely lead titanate-zirconate (PZT with tetragonal structure and a mixed bismuth ferrite (BFO) with bismuth chromit (BCO). In the first case the heterovalent doping will be studied on Pb or Zr/Ti sites with the aim to obtain n and p type conduction. The final goal is to produce a p-n homo-junction based on epitaxial PZT films. In the second case band gap engineering will be tested by varying the Fe/Cr content, and the dominant conduction mechanism will be identified, the goal being to use the material in photovoltaic applications. The activities will contain: theoretical studies regarding the relation between dopants, electronic properties and the ferroelectricity, including self-doping effects or electrostatic doping; target preparation for deposition of thin films; epitaxial growth of the film; characterization activities of the structure and physical properties. Not only classic doping in the target is envisaged but also doping during the epitaxial growth. The consortium is composed of 4 teams from three different institutions, including a number of 14 young researchers full time equivalent.

Underwater geological structures prone to the generation and accumulation of biogases - associated geo-biogeochemical processes Call name: P 1 - SP 1.2 - Proiecte complexe realizate in consorții CDI
PN-III-P1-1.2-PCCDI-2017-0178 2018 - 2021

Role in this project:

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE-DEZVOLTARE PENTRU GEOLOGIE SI GEOECOLOGIE MARINA - GEOECOMAR

Project partners: INSTITUTUL NATIONAL DE CERCETARE-DEZVOLTARE PENTRU GEOLOGIE SI GEOECOLOGIE MARINA - GEOECOMAR (RO); INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO); INSTITUTUL NAŢIONAL DE CERCETARE-DEZVOLTARE MARINĂ "GRIGORE ANTIPA"-I.N.C.D.M. CONSTANŢA (RO); INSTITUTUL NATIONAL DE CERCETARE - DEZVOLTARE PENTRU FIZICA SI INGINERIE NUCLEARA " HORIA HULUBEI " - IFIN - HH (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: https://sites.google.com/view/ubiogas

Abstract:

In comparison with the accumulations of thermogenic methane, the accumulations of biogenic ones are formed in more predictable geological settings. At global level it has been assessed that more than 20% of the total methane reserves are biogenic. In the last decade in Romania the interest for the biogenic methane has increased constantly and the most important discovery, with reserves that can cover the entire needs for methane of Romania for 6-8 years, is methane of biogenic origin. This finding of biogenic methane is in the Domino geological structure, offshore Black Sea, in the Romanian economic exclusive zone.

The present research program, uBioGas, by its 3 projects: (10 Plio-Quaternary geological structures favorable to the generation and accumulation of biogenic methane in the Romanian zone at the Black Sea; (2) Determination of bio-geochemical parameters associated to the geological structures evidenced in the project (1), requested for 1D modelling of the methane generation processes and development of analogies regarding the generation and accumulation processes that take place in the Plio-Quaternary pile of sediments.

(3) Paleogeographic evolution of the studied region, in the framework of nowadays and Quaternary environment - climate changes, their influence against the processes of generation and accumulation of methane.

According with the project’s topic and with the structure of the consortium that performs the research program, the project is an interdisciplinary one, with researchers from geosciences (geologists, geophysicists, geochemists), natural sciences (chemistry, physics, biology), from almost all Romanian regions.

The projects valorize the available Romanian research infrastructure, but will also contributes to the further development of it, by adding new equipments and updates to the ones needed to perform the researches, in accordance with the global developments, including the training of researchers in using the new technologies.

design of Highly Efficient AntimicrobiaL peptides: in Silico preDiction and Experimental validation Call name: P 1 - SP 1.1 - Proiecte de cercetare pentru stimularea tinerelor echipe independente
PN-III-P1-1.1-TE-2016-0032 2018 - 2020

Role in this project: Key expert

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

Project partners: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: http://www.itim-cj.ro/PNCDI/te99/index.htm

Abstract:

Antimicrobial peptides are a type of host defense peptides that present both high therapeutic potential and high selectivity of interaction with bacterial cells over mammalian cells. However, the possibility of bacterial resistance occurring against natural AMPs activity, combined with the already picked low-hanging fruits of obvious natural peptide targets, suggests the need for novel AMP design approaches. The main challenge is increasing efficacy of the novel drugs in safety conditions, since previous individual design methods had only limited success thus far.

The main objective of this application is the development of a new approach on identifying potential novel antimicrobial drugs. The ground-breaking nature of the proposed approach is that it combines the predicting power of several complementary computer-aided design methods with experimental validation of the proposed AMPs. We will computationally design new AMPs whose purpose would be to disrupt or pass through membrane models, and experimentally validate their efficiency against several bacterial strains. This new approach, can, in principle, be applied to find novel AMPs and rank them by their computationally predicted relative antimicrobial activity and cytotoxicity.

Design of some spin-crossover supramolecular structures controlled by ultrashort laser pulses Call name: P 4 - Proiecte de Cercetare Exploratorie
PN-III-P4-ID-PCE-2016-0208 2017 - 2019

Role in this project:

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

Project partners: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: http://www.itim-cj.ro/pncdi/lascro/index.html

Abstract:

The present project proposes to elaborate a detailed theoretical framework for laying out different supramolecular complexes with well-defined properties based on the spin crossover effects. To achieve this goal, the density functional theory (DFT) and its linear response time-dependent (TDDFT) version will be considered as the theoretical framework to describe different electronic excited states in “low” and “high” total spin configuration. In the first period of the project implementation, the validation of the used theoretical model will be carried out through the comparison with already existing experimental measurements. This investigation will be followed by a detailed description of the physical phenomena of the laser induced spin transition in organometallic complexes which mainly includes: theoretical characterization of the molecular electronic excited states; description of the radiation decay pathways and localization of the intersystem crossing points; calculation of the spin-orbit couplings. After the successful validation and development of the theoretical framework, several metal-ligand structures will be investigated in order to design metal-coordinated macrocycles with efficient spin transitions driven by the external laser field in a controlled manner. Each case of metal-coordinated macrocycles will be characterized in detail and the most promising candidates will be selected for chemical synthesis. After the successful synthesis, the macrocycle compounds will be investigated using different spectroscopy techniques, like UV-Vis, transient absorption or Raman in order to characterize their spin crossover properties. Based on these analyses the most important feature of the spin crossover complexes, namely the ligand bond length variation driven by an external laser field in a controlled manner, will be applied in case of sulfonated coordination polymer networks to build molecular materials with special properties.

High Performance Materials for the next generation Space Thermoelectric Generators Call name:
PNCDI-III-C3-2016 STAR 2017 - 2019

Role in this project: Key expert

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

Project partners: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: http://www.itim-cj.ro/pncdi/matspaceteg/

Abstract:

In this project, we will use our recently introduced guidance idea and the concept of band structure engineering in order to search for oxide and silicide materials with high thermoelectric (TE) efficiency as future advanced TE materials for the next generation of space TE generators. These generators need significant improvements in reliability, specific power by a factor of ~2-3, and TE efficiency by a factor of ~1.5-2.5 over the already used generators in the space missions. Employing complementary rational methods for fabrication, characterization and optimization of the theoretically predicted high performance TE materials, we will fabricate thin films and TE thermocouples based on these materials, characterize, and validate the high performance advanced TE materials.

Design of New Lipid-Modified Peptides to Destabilize Ras Nanoclusters - A Novel Therapeutic Approach for Targeting Oncogenic Ras Proteins Call name: Projects for Young Research Teams - RUTE -2014 call
PN-II-RU-TE-2014-4-2418 2015 - 2017

Role in this project: Key expert

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

Project partners: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: http://www.itim-cj.ro/PNCDI/ru118/

Abstract:

Ras proteins mediate a wide variety of signal transduction pathways that regulate cell growth,proliferation and differentiation.These proteins are small GTPases acting as binary switches between the GDP-bound “off” and the GTP-bound “on” states.Oncogenic mutations of Ras renders them constitutively active and are associated with ~15% of all human cancers and up to 90% in specific tumors.Current strategies for developing drugs targeting Ras mutants had little success.Experiments and computer simulations alike showed that membrane-bound Ras proteins form nonoverlapping dynamic nano-sized subdomains (nanoclusters) in an activation state-/isoform-dependent manner.Nanoclusters are protein-lipid assemblies serving as exclusive sites for effector recruiting and signal activation.The main objective of this application is the development of a new approach on finding potential drugs against oncogene Ras.The ground-breaking nature of this approach is that it exploits the dynamic nature of Ras nanoclusters and the key role of their stability in signal transduction.We will computationally determine Ras self-association binding sites and their binding strengths.The results will be used to design new lipid-modified peptides(LMPs) which,due to their designed features,would disrupt Ras nanoclusters.Since Ras nanoclusters are highly dynamic in nature,the peptide-Ras interaction should disrupt nanocluster’s stability and hence the signal output.

Petabyte Optical Disc Call name: Joint Applied Research Projects - PCCA-2011 call, Type 2
PN-II-PT-PCCA-2011-3.2-0210 2012 - 2016

Role in this project: Key expert

Coordinating institution: STOREX TECHNOLOGIES SRL

Project partners: STOREX TECHNOLOGIES SRL (RO); UNIVERSITATEA POLITEHNICA DIN BUCURESTI (RO); INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO); METAV - CERCETARE DEZVOLTARE S.R.L. (RO); TEHNO ELECTRO MEDICAL COMPANY SRL (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website: http://storextech.github.io/petopt/

Abstract:

The research activities regarding memory cells with storage densities over 5 Tbits/sq.in are challenging tasks for scientific community.

2D data storage systems need structures able to store 1 bit on a surface smaller than 129 sq.nm,only realizable by extreme lithographic techniques with resolution below 5nm. A way to further boost the effective data density is volumetric storage. A 3D solution, such as a compact disc, should have a capacity of 10 TB.

Fluorescent photosensitive glass-ceramics have been studied for the recording data over a number of years. In 2010, Petabyte Optical Disc [1], realized by a fluorescent glass-ceramics disc with 40 nm marks organized in virtual multilayers, was announced at Optical Data Storage Conference. This makes fluorescent photosensitive glass-ceramics very suitable for industrial applications.

The project named “Petabyte Optical Disc” will focus on the development of dedicated media disc and specific optical, optoelectronic and electronics components. Proposed research will cover the physical basis of the volume recording, as well as physicochemical mechanisms occurring in these materials.

Recent developments in writing procedures and materials [2] could increase the recording capacity of the optical disc up to 1 Exabyte

(1 billion GB).

Objectives:

•To develop fluorescent photosensitive glass-ceramics

•To analyze the mechanisms of recording and readout in optical storage

media, and to develop theoretical models for these mechanisms

•To characterize the storage media in terms of importance in optical

data storage

•To realize a Reader Drive demonstrator for Petabyte Optical Disc

References:

[1] E. Pavel, Optical Data Storage 2010, 23-26 May 2010, Boulder,

Colorado, USA, “Petabyte Optical Disc”

[2] E. Pavel, S. Jinga, E. Andronescu , B. S. Vasile, E. Rotiu ,

L. Ionescu and C. Mazilu,2011 Nanotechnology, 22, 025301, “5 nm

structures produced by direct laser writing”

Bioligand - macromolecule intermolecular interactions as probed by spectroscopic and microcalorimetric techniques Call name: Exploratory Research Projects - PCE-2011 call
PN-II-ID-PCE-2011-3-0032 2011 - 2016

Role in this project: Key expert

Coordinating institution: Institutul National de Cercetare-Dezvoltare pentru Tehnologii Izotopice si Moleculare, Cluj-Napoca

Project partners: Institutul National de Cercetare-Dezvoltare pentru Tehnologii Izotopice si Moleculare, Cluj-Napoca (RO)

Affiliation: Institutul National de Cercetare-Dezvoltare pentru Tehnologii Izotopice si Moleculare, Cluj-Napoca (RO)

Project website: http://itim-cj.ro/PNCDI/idei8/

Abstract:

The study of intermolecular interactions in solutions is of central importance to most chemical and biochemical disciplines. The solution behaviour of bio and macromolecules, their aggregation or intermolecular interactions is relevant for their biological activity. The binding affinity and the molecular recognition capacity can be described by the dissociation constant and the number of binding sites on the macromolecule. Any interaction that interferes with the binding of a bio-molecule to its receptor, such as competitive binding, may affect the pharmacological activity. The purpose of this project consist in the characterization of the molecular binding process between bio-ligands and receptors, using a variety of spectroscopic (nmr, uv/vis and fluorescence) and calorimetric techniques (ITC). Moreover, we intend to investigate the competitive binding process of two ligands to a macromolecular receptor and of two receptors to a bio-ligand. NMR is the major technique used to analyze the interaction between a bio-ligand and a receptor giving useful information about the, stoichiometry, stability, specific and non-specific binding sites. ITC is one of the most powerful and precise technique currently available to characterize the energetics of intermolecular interactions. It allows the binding functions ΔG, ΔH and ΔS to be determined within a single experiment and an accurate determination of the reaction stoichiometry and the dissociation constant.

Ion sensing and separation through modified cyclic peptides, cyclodextrins and protein pores Call name: Complex Exploratory Research Projects - PCCE-2011 call
PN-II-ID-PCCE-2011-2-0027 2012 - 2016

Role in this project: Key expert

Coordinating institution: “Alexandru Ioan Cuza” University

Project partners: “Alexandru Ioan Cuza” University (RO); National Research and Development Institute of Isotopic and Molecular Technologies (RO); “Babes-Bolyai” University (RO); “Horia Hulubei” National Institute for Physics and Nuclear Engineering (RO); “Carol Davila” University of Medicine and Pharmacy (RO)

Affiliation: National Research and Development Institute of Isotopic and Molecular Technologies (RO)

Project website: http://science.research.uaic.ro/biosens/

Abstract:

Development of nanostructures capable of detecting and separating individual molecules and ions has become an important field of research. Particularly, protein-based nanostructures are attractive due to their ability for tunable molecular recognition and ease of chemical modification, which are extremely important factors on various applications. In this project, self-assembly functionalization will be approached, aimed at providing an efficient design for molecular recognition, ion sensing and separation, through new host-guest chemical methodologies, bio-nanofabrication and physicochemical manipulations methods. New crown ether type macrocycles, functionalized cyclodextrins and cyclic peptides will be engineered to work as specific molecular adaptors for the -hemolysin protein, giving rise to hybrid molecular superstructures possessing ion sensing and selectivity properties. The size and functionality of the macrocycles are targeted to ensure the anchorage in the pores and the selectivity of specific host-guest complexation processes. A surface detector array device suitable for use with a biosensor is envisioned, through ink printing nanotechnologies. The device architecture will be formed of a substrate having a surface defining a plurality of distinct bilayer-compatible surface regions separated by one or more bilayer barrier regions. Custom designed nanoscale bilayers containing selected receptors through cyclodextrins derivatives and macrocyclic peptides, self-assembled on different micro-nano arrays surfaces (polymers, Au or Si) will be fabricated. Further engineering of such functionalized nanomaterials based on molecular recognition and host-guest methodologies, in conjunction with flexible and mechanically robust enough substrate platforms, have the great potential for applications such as separation of nanoparticles, sensors, drug delivery, removal of heavy metals from aqueous solutions and chiral separation.

First-Principles Modeling of SrTiO3 based Oxides for Thermoelectric Applications Call name: Projects for Young Research Teams - TE-2011 call
PN-II-RU-TE-2011-3-0085 2011 - 2014

Role in this project: Key expert

Coordinating institution: Institutul National de Cercetare Dezvoltare pentru Tehnologii Izotopice si Moleculare Cluj Napoca

Project partners: Institutul National de Cercetare Dezvoltare pentru Tehnologii Izotopice si Moleculare Cluj Napoca (RO)

Affiliation:

Project website: http://www.itim-cj.ro/PNCDI/ru87/index_files/home_en.htm

Abstract:

The identification of alternative and renewable sources of energy is one of the most important challenges that modern society faces, and has become more urgent and intense in the past few years. One of the most promising technologies is that of thermoelectric (TE) devices, which allow one to transform heat into electrical energy or vice-versa. Several technological problems still need to be solved before TEs become a competitive energy source. In particular, the efficiency of TE materials will have to be roughly doubled before large-scale applications can be envisaged. New perspectives on TEs have been opened recently by their structuring at the nanoscale. This has allowed experimentalists to obtain impressive efficiencies in thin film samples in the lab, but transfering these new ideas to a nanostructured bulk material suitable for mass production remains a challenge. Theoreticians have played a central role proposing new material and explaining how the intrinsic limits of bulk TE materials can be overcome or bypassed.

The present project aims to study and optimize the TE properties of promising SrTiO3 based oxides for high temperature TE applications by performing electronic and transport calculations. Engineering the electronic band structure of SrTiO3 alloys with Nb(V) and that of LaVO3(KNbO3) nanostructures embedded in a SrTiO3 matrix, the project aims to design new oxide materials with high TE efficiency and new ideas which can be used to achieve this high efficiency.

Experimental, ab initio and molecular dynamics investigation of an unusual phase transition Call name:
CEEX ET-58/18.09.2006 2006 - 2008

Role in this project: Project coordinator

Coordinating institution: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M

Project partners: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Affiliation: INSTITUTUL NATIONAL DE CERCETARE DEZVOLTARE PENTRU TEHNOLOGII IZOTOPICE SI MOLECULARE I N C D T I M (RO)

Project website:

Abstract:

This research project proposes the identification of the microscopic driven mechanism of the unusual reversible liquid-solid phase transition upon heating exhibited by liquid solutions containing a-cyclodextrin (aCD), water and 4-methylpyridine (4MP), discovered during our PhD. Thesis. [1,2]

These solutions are homogeneous and transparent at ambient temperature and solidify when heated to temperatures between 45° and 75°. Quasielastic and elastic neutron scattering performed at the Laue-Langevin Institute (Grenoble, France) have shown that molecular motions are slowed down in the solid and that crystalline order is established. The solution "freezes on heating". This process is fully reversible, on cooling the solid melts.

A rearrangement of hydrogen bonds could be responsible for the observed phenomenon but the accurate physical mechanism is not known until now. We propose an extensive analysis of this system using principally modern ab initio and molecular dynamics techniques.

[1] M. Plazanet, C. Floare, M. R. Johnson, R. Schweins, H. P. Trommsdorff: Freezing on heating of liquid solutions, J. Chem. Phys., 121 (11), 5031 (2004).

[2] C. G. Floare, PhD. Thesis, Dynamics and reactivity in confined environments, http://tel.ccsd.cnrs.fr/tel-00011550

FILE DESCRIPTION	DOCUMENT
List of research grants as project coordinator or partner team leader
Significant R&D projects for enterprises, as project manager
R&D activities in enterprises
Peer-review activity for international programs/projects