Program (in pdf)

Book of Abstracts (in pdf)

Photos (rar, 23MB)





Workshop on «Mathematical and Computational Techniques for Molecular Systems»

Institute of Applied and Computational Mathematics, FORTH, Heraklion


Place: ACMAC Center, University of Crete, Heraklion

16-18 September 2015




Vagelis Harmandaris, Department of Mathematics and Applied Mathematics, Univ. of Crete, Greece
Dimitris Tsagkarogiannis,
Department of Mathematics, Univ. of Sussex, UK




Wednesday September 16th


08.30-08.50: Registration, Welcome Coffee

08.50-09.00: Welcome remarks (Organizers)

09.00-09.45: Paola Carbone,                (Univ. of Manchester, UK)

                                                                  Multiscale modelling of polymer aggregates    (Pres.)

09:45-10:15: Coffee break

10:15-11:00: Kostas Karatasos,           (Arist. Univ. of Thessaloniki, Greece)

                                                                  Molecular Dynamics Simulations: A short introduction and applications in fully atomistic models of polymer-based systems for

                                                                  biomedical applications    (Pres.)

11:00-11:15: Discussion

11:15-12:00: Petra Bačová,                   (IACM/FORTH, Heraklion, Greece)

                                                           Atomistic simulations of graphene based polymer nanocomposites    (Pres.)

12:00-14:00: Lunch break

14:00-14:45: Evangelia Kalligiannaki,   (Univ. of Crete, Greece)

                                                                   Optimizing coarse-grained models for equilibrium and non-equilibrium molecular systems    (Pres.)

14:45-15:15: Coffee break

15:15-16:00: Yannis Pantazis,               (Univ. of Crete, Greece)

                                                                    Parametric sensitivity analysis of complex stochastic models; An information-theoretic approach    (Pres.)

16:00-16:15: Discussion

16:15-17:00: Georgios Arabatzis,         (Univ. of Crete, Greece)

                                                                    Linear response, score processes and information-based sensitivity screening for stochastic dynamics    (Pres.)



Thursday September 17th


09:00-09:45: Karen Johnston,              (Univ. of Stratchlyde, UK)

                                                                  Multiscale modelling of interfaces    (Pres.)

09:45-10:15: Coffee break

10:15-11:00: Stavros Farantos,            (Univ. of Crete, Greece)

                                                                  Nonlinear mechanics applied to molecular dynamics    (Pres.)

11:00-11:15: Discussion

11:15-12:00: George Papamokos,       (Univ. Ioannina, Greece)

                                                                  Employing DFT methods for designing molecules with ultra-strong dipole moments    (Pres.)

12:00-14:00: Lunch break

14:00-14:45: Tobias Kuna,                   (Univ. Reading, UK)

                                                                 The inverse problem for chaotic systems, the equivalence of ensembles and controlled expansions   (Pres.)

14:45-15:15: Coffee break

15:15-16:00: Anastasios Tsourtis,       (Univ. of Crete, Greece)

                                                                  Coarse-grained interactions of molecular systems through potential of mean force calculations    (Pres.)

16:00-16:15: Discussion

16:15-17:00: Dimitris Tsalikis,              (Univ. of Patras, Greece)

                                                                  Microscopic structure, conformational, dynamical and topological properties of ring polyethene oxide (PEO) melts from detailed

                                                                  atomistic molecular dynamics simulations: Dependence on chain length and direct comparison with experimental data    (Pres.)


Friday September 18th


09:00-09:45: Anastassia Rissanou,      (IACM/FORTH, Heraklion, Greece)

                                                                   Molecular dynamics simulations of peptides in various solvents    (Pres.)

09:45-10:15: Coffee break

10:15-11:00: Ioannis Remediakis,        (Univ. of Crete, Greece)

                                                                   Shape and properties of metal nanoparticles from first-principles simulations: a multi-scale scheme    (Pres.)

11:00-11:15: Discussion

11:15-12:00: Phoebus Rosakis,            (Univ. of Crete, Greece)

                                                                   Continuum Surface Energy from Atomistic Models    (Pres.)





Albert Power, (Univ. of Crete, Greece) Properties of Polymer/Gold Nanocomposites Through Atomistic Molecular Dynamics Simulations    (Poster)

Despoina Tzeli, (Univ. of Crete, Greece) Self-Assembly of Diphenylalanine and Chemically Modified Diphenylalanine Peptides on Various Solvents    (Poster)

Vyron Petrakis, (Univ. of Crete, Greece) Atomistic Molecular Dynamics simulation study of a Hybrid Poly (ethylene oxide) / Silica nanoparticle system    (Poster)

Antonis Chazirakis, (Univ. of Crete, Greece) Atomistic Detail Reinsertion in Long Polyestryrene Chains    (Poster)

Maria Panoukidou, (Gdansk Univ. of Technology, Poland) Multiscale Molecular Dynamics simulation of complex polymeric materials    (Poster)