Work

Software Engineer @ Humboldt-Universitaet zu Berlin, Germany: The Nomad Laboratory - A European Centre of Excellence

Activities:

  • responsible for the design and implementation of a state of the art RESTful API service for Materials Encyclopedia
  • responsible of the implementation and maintenance of the NOMAD Encyclopedia infrastructure for continuum integration and automatic deployment process
  • highly involved in architecting and implementing a reliable, scalable, secure, and highly performing infrastructure
  • responsible with the monitoring the performance and reliability of our infrastructure and services (availability, databases, web servers, URL monitoring, HTTP status, ...)
  • providing technical expertise to other members of the team

Web Developer - Independent Consultant

Tasks:

  • worked on remote projects as an independent consultant, building full-stack web applications using: JavaScript, Meteor.js, MongoDB, Redis, jQuery, Bootstrap and JSON
  • supported the clients in moving towards and building their Minimum Viable Product from scratch for early-stage startups
  • laid out the app architecture and built initial functionalities
  • MongoDB schemaless design, data migrations and advanced queries
  • set up automated provisioning and deployment procedures on Amazon Web Services, DigitalOcean and Heroku

Research Software Developer @ European Molecular Biology Laboratory - EMBL

Tasks and activities:

  • leading role in technical implementation and scientific development of the ARP/wARP software suite for crystallographic structure determination and the building of macromolecular models in 3D electron density maps generated from X-ray diffraction and, potentially, from electron microscopy and free electron laser based data.
  • development and implementation of algorithms and protocols, compilation, packaging and benchmarking of the software for end-users.
  • use of methods of pattern recognition, data mining techniques and algorithms, machine learning and modelling techniques for improving the automatic building of protein structures obtained from x-ray crystallography experiments.
  • main developer for the next version of ArpNavigator, a molecular viewer tightly integrated into the ARP/wARP, the main goal being to write it using Qt framework and making it available for different operating systems (cross platform).
  • contributing to the development and maintenance of the software infrastructure at the EMBL beamlines.
  • principal maintainer and developer for the web-based ARP/wARP (crystallographic macromolecular model building), AutoRickShaw (an automated crystal structure determination platform) and ViCi (an innovative software for ligand-based drug design) computational services.
  • involved in everything regarding the software development activities, computer maintenance and IT support for our group.
  • customer technical support for the software and web-based services mentioned above.

Postdoctoral Researcher @ Research Center Juelich / Forschungszentrum Juelich

Tasks:

  • development of solvent models for biomolecular simulations.
  • molecular dynamics simulations using CHARMM, VMD, Gromacs and MMTSB toolset.
  • protein structure prediction, mainly assembly of secondary structure elements by Basin-Hopping algorithm and the extension of the FACTS (Fast Analytical Continuum Treatment of Solvation) implicit solvent model to be used for membrane simulations.
  • integration of the GMIN global optimization package developed by our collaborators in Cambridge, with the latest version of CHARMM molecular dynamics package.
  • software installation, configuration, maintenance and technical computing advices for group members.
  • developer and maintainer of our group webpage.

PhD @ Loughborough University, UK

  • Working on different aspects of the pattern formation in thin films of soft matter with an internal degree of freedom. The work consisted in the development of theoretical models, their analysis using analytical and numerical tools, simulations and the comparison to experimental results.
  • Involved in developing a new methodology, based on a combination of genetic algorithms and image morphometry, for matching the outcome of a Monte Carlo simulation to experimental observations of a far-from-equilibrium nanosystem. A combination of a Monte Carlo model with a genetic algorithm was used to tune the evolution of a simulated self-organizing nanoscale system toward a predefined nonequilibrium morphology.

Early Stage Researcher (Marie Curie Fellowship) @ Max Plank Institute for Physics of Complex Systems, Dresden

  • Theoretical modeling - discrete and continuum models, Kinetic Monte Carlo Methods, of the pattern formation in thin films of nanoparticle suspensions, to establish the roles of spinodal decomposition, aggregation processes, hydrodynamics, nanoparticle and/or substrate functionalisation, and (de)wetting.

Publications:

[8] Protein structure prediction: assembly of secondary structure elements by basin-hopping
F. Hoffmann, I. Vancea, S.G. Kamat, and B. Strodel
Chem. Phys. Chem. (2014). doi:10.1002/cphc.201402247

[7] Extension of the FACTS implicit solvation model to membranes
M. Carballo Pacheco, I. Vancea, and B. Strodel
J. Chem. Theory Comput. (2014). doi:10.1021/ct500084y

[6] Patterns and Pathways in Colloidal Nanoparticle Assemblies
P.J. Moriarty, M. O. Blunt, C. P. Martin, E. Pauliac-Vaujour, A. Stannard, B. Tadic, M. Suvakov,
I. Vancea and U. Thiele, in The Oxford Handbook on Nanoscience and Technology: Frontiers and Advances, ed. A.V. Narlikar and Y.Y. Fu, Oxford University Press (2010), ISBN13: 9780199533046; page at OUP

[5] Modelling approaches to dewetting evaporating thin films of nanoparticle suspensions
U. Thiele, I. Vancea, A.J. Archer, M.J. Robbins, L. Frastia, A. Stannard, E. Pauliac-Vaujour, C. P. Martin, M. O. Blunt and P. Moriarty J. Phys.-Cond. Mat. , 21 264016 (2009) doi: 10.1088/0953-8984/21/26/264016

[4] Front instabilities in evaporatively dewetting nanofluids
I. Vancea, U. Thiele, E. Pauliac-Vaujour, A. Stannard, C. P. Martin, M. O. Blunt and P. Moriarty
Phys. Rev. E , 78 041601(2008). doi:10.1103/PhysRevE.78.041601

[3] Fingering instabilities in dewetting nanofluids
E. Pauliac-Vaujour, A. Stannard, C. P. Martin, M. O. Blunt, I. Notingher, P. Moriarty,
I. Vancea and U. Thiele,
Phys. Rev. Lett., 100 176102 (2008). doi:10.1103/PhysRevLett.100.176102

[2] Controlling pattern formation in nanoparticle assemblies via directed solvent dewetting
C. P. Martin, M. O. Blunt, E. Pauliac-Vaujour, I. Vancea, U. Thiele, and P. Moriarty,
Phys. Rev. Lett., 99 116103 (2007). doi: 10.1103/PhysRevLett.99.116103

[1] A genetic algorithm approach to probing the evolution of self-organised nanostructured systems
P Siepmann, CP Martin, I Vancea, PJ Moriarty, N Krasnogor,
Nano Letters.; (Letter); 2007; 7(7) doi: 10.1021/nl070773m