Polydefkis Diamantis

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polydefkis.diamantis@epfl.ch +41 21 693 03 23

Nationalité : Greek

EPFL SB ISIC LCBC
BCH 4121 (Batochime UNIL)
Av. F.-A. Forel 2
CH-1015 Lausanne

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Données administratives

Publications

JOURNAL PAPERS 1. E. Brunk, N. Ashari, P. Athri, P. Campomanes, F. Franco de Carvalho, B. F. E. Curchod, P. Diamantis, M. Doemer, J. Garrec, A. Laktionov, M. Micciarelli, M. Neri, G. Palermo, T. J. Penfold, S. Vanni, I. Tavernelli and U. Rothlisberger, 'Pushing the Frontiers of First-Principles Based Computer Simulations of Chemical and Biological Systems", CHIMIA, 2011, 65(9), pp. 667-671 2. P. Diamantis, J. F. Gonthier, I. Tavernelli and U. Rothlisberger, "Study of the Redox Properties of Singlet and Triplet Tris(2,2?-bipyridine)ruthenium(II) ([Ru(bpy)3]2 ) in Aqueous Solution by Full Quantum and Mixed Quantum/Classical Molecular Dynamics Simulations", J. Phys Chem. B, 2014, 118(14), pp. 3950-3959 3. P. Diamantis, O. T. Unke and M. Meuwly, "Migration of Small Ligands in Globins: Xe Diffusion in Truncated Hemoglobin N", PLoS Comput. Biol., 2017, 13(3), article no. 1005450 4. P. Diamantis, I. Tavernelli and U. Rothlisberger, "Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for 'dna 'damage Recognition and Repair", 2019, accepted in J. Chem. Theory Comput. 5. P. Diamantis, K. El Hage and M. Meuwly, "Effect of Single-Point Mutations on Nitric Oxide Rebinding and the Thermodynamic Stability of Myoglobin", 2019, accepted in J. Phys. Chem. B CONFERENCE PROCEEDINGS 1. P. Diamantis, M.-C. Colombo, J. Garrec, I. Tavernelli and U. Rothlisberger, "Studying the Interaction of Prion Protein and Amyloid Peptides with Metal Ions Using Classical and QM/MM Molecular Dynamics Simulations", 8th Panhellenic Scientific Congress on Chemical Engineering, Thessaloniki, Greece, May 26th-28th, 2011 2. P. Diamantis, J. Gonthier, I. Tavernelli and U. Rothlisberger, "Study of redox-active systems with DFT-based QM/MM simulations",14th International DFT Conference, Athens, Greece, August 29th-September 2nd, 2011 3. P. Diamantis, I. Tavernelli and U. Rothlisberger, "A First-Principles Study of the Redox Properties of [Ru(bpy)3]2 /3 ", 2012 Fall Meeting of the Swiss Chemical Society, Zürich, Switzerland, September 13th, 2012 4. P. Diamantis, J. Gonthier, I. Tavernelli and U. Rothlisberger, "QM and QM/MM Studies of Redox Active Systems: From Ruthenium Tris-Bypiridine to DNA Defects", CPMD Leipzig 2013, Matter, Life, Light from Ab-Initio Molecular Dynamics Simulations, Leipzig, Germany, September 2nd-6th, 2013 5. P. Diamantis, I. Tavernelli and U. Rothlisberger, "Redox Properties of Native and Damaged DNA: A Computational Study", 9th Congress on Electronic Structure: Principles and Applications, Badajoz, Spain, July 2nd-4th, 2014 6. P. Diamantis and M. Meuwly, "Xe Migration in Truncated Hemoglobin N", 2015 Fall Meeting of the Swiss Chemical Society, Lausanne, Switzerland, September 4th, 2015 7. P. Diamantis and M. Meuwly, "Nitrogen monoxide rebinding to wild-type and mutant myoglobins", NCCR MUST Annual Meeting, Engelberg, Switzerland, January 11th-13th, 2016, also presented at: Spring Meeting of the Swiss Association of Computational Chemistry, Bern, February 5th, 2016 8. P. Diamantis, O. T. Unke and M. Meuwly, "Theoretical Investigation on the Nature of Xe Migration in Truncated Hemoglobin N", 2016 Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland, September 15th, 2016 9. P. Diamantis and U. Rothlisberger, "Studying Synthetic DNA using Molecular Dynamics Simulations", 2017 Fall Meeting of the Swiss Chemical Society, Bern, Switzerland, August 22nd-24th, 2017 10. P. Diamantis and U. Rothlisberger, "Studying the redox properties of DNA with hybrid quantum/classical molecular dynamics simulations", 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Munich, Germany, August 27th-September 1st, 2017 11. P. Diamantis, L. Peterhans, N. Banerji and U. Rothlisberger, "Studying the Interaction of a Conjugated Polythiophene with DNA using Spectroscopic Techniques and Molecular Dynamics Simulations", NCCR MUST Annual Meeting, Grindelwald, Switzerland, January 22nd-24th, 2018 12. P. Diamantis, L. Peterhans, E. Nicolaidou, E. Alloa, M. Leclerc, N. Banerji, S. C. Hayes and U. Rothlisberger, "Experimental and Theoretical Investigation of the Assembly of a Cationic Polythiophene with Single Stranded DNA", NCCR MUST Annual Meeting, Grindelwald, Switzerland, January 14th-16h, 2019