Drug Discovery
  Molecular Analysis
  Organic and Organometallic Chemistry
  Medicinal Chemistry
  Synthetic Medicinal Chemistry and Chemical Biology
  Identification & validation of novel therapeutic targets - Biological evaluation of bioactive small molecules and drugs
  Structural Biology & Chemistry
  Molecular Endocrinology
  Signal Mediated Gene Expression
  Molecular & Cellular Ageing
  Biomedical Applications
  Holistic Approaches in Health
  Environment and Health
  Metabolic Engineering-Bioinformatics
  Biomarker Discovery & Translational Research
  Enzyme and Synthetic Biotechnology
  Biomimetics & Nanobiotechnology
  Conjugated Polymers for Healthcare, Bioelectronics and Bioimaging


Molecular Analysis
Dr. Heribert Reis | Research Scientist, Group Leader


Research Activities

Our research focuses on the application of computational methodologies to the solution of selected problems of chemical biology and materials science.


Application of classical simulation and ab-initio methods to the study of the interaction of bioactive compounds with biomolecules


  • Large-scale classical molecular simulation methods are applied to study, e.g. the binding mechanisms of drug molecules with proteins,  as part of the search of effective drugs against specific diseases, such as cancer.
  • Calculation of antioxidant activities
  • Optical properties of nanoparticles for medicinal applications
Theoretical prediction of linear and nonlinear optical (NLO) properties of molecules, nanomaterials and condensed matter


  • Development of methods for the treatment of the contribution of large amplitude motions to the NLO properties of molecules
  • Computation of electronic and vibrational contributions to one- and two-photon absorption
  • Development of force fields for accurate molecular dynamics simulations
  • Computational design of novel photonic materials


Group Structure and Personnel

Group Leader

Dr. Reis Heribert, Research Scientist



Dr. T. Calogeropoulou, ICB, NHRF
Dr. K. Prousis, ICB, NHRF
Dr. A. Xenakis, ICB, NHRF
Dr. M. Zervou, ICB, NHRF
Dr. A. Avramopoulos, University of Thessaly, Greece
Dr. P. Karamanis, University of Thessaloniki

Dr. R. Zalesny, University of Wroclaw, Poland
Dr. J.M. Luis, University of Girona, Spain
Dr. D. Lauvergnat, University Paris-Saclay, France
Dr. A. Nauts, University Paris-Saclay, France
Dr. A. Kazmarek-Kedziera and Dr. D. Kedziera, University of Torun, Poland
Dr. S. Grubisic, University of Belgrade, Serbia
Dr. M. P. de Lara-Castells, University of Madrid, Spain
Dr. M Medved, University of Baska Bystrica, Slovakia and University of Oloumec, Chechia
Dr. T. Hrivnak, Slovak Academy of sciences, Slovakia
Dr. M. Makowska-Janusik, University of Czestochowa, Poland
Prof. B. Kirtman, University of Santa Barbara, California, USA
Prof. J. Leszczynski, University of Jackson, Miss., USA
Prof. C. Milot, University of Nancy, France





  • Stenos-B (Kripis II): ‘Targeted therapeutic approaches against degenerative diseases with special focus on cancer and ageing – optimization of the targeted bioactive molecules’, MIS: 5002398, Operational Programme “Competitiveness, Entrepreneurship and Innovation” (NSRF 2014-2020), 22000E, 01/11/2017 – 20/06/2021
  • 5th Call for Production Projects accessing Aris, ‘Molecular Dynamics Simulations of Putative BRAF inhibitors’, 260,000 core cpu hours, 6.2.2018-5.2.2019
  • 6th Call for Production Projects accessing Aris, ‘PhoMat – Photonic Materials’, 2,500,000 cpu core hours, 28.11.2018-27.11.2019
  • 8th Call for Production Projects accessing Aris, ‘DecTetMetBenz – Decomposition of the electric properties of Tetracyanoethylene-n-Methylbenzene complexes’, 360,000 cpu core hours, 29.11.2019-28.11.2020




Selected Publications

  • Avramopoulos, A., Zalesny, R., Reis, H., Papadopoulos, M.G. (2020). A Computational Strategy for the Design of Photochromic Derivatives Based on Diarylethene and Nickel Dithiolene with Large Contrast in Nonlinear Optical Properties. J. Phys. Chem. C 124, 4221–4241.
  • Hrivnak, T., Reis, H., Neogrady, P., Zalesny, R., Medved’, M. (2020). Accurate Nonlinear Optical Properties of Solvated para-Nitroaniline Predicted by an Electrostatic Discrete Local Field Approach. J. Phys. Chem. B 124, 10195–10209.
  • Medved’, M., Iglesias-Reguant, A., Reis, H., Gora, R.W., Luis, J.M., Zalesny, R. (2020). Partitioning of interaction-induced nonlinear optical properties of molecular complexes. II. Halogen-bonded systems. Phys. Chem. Chem. Phys. 22, 4225–4234.
  • Hrivnak, T., Budzak, S., Reis, H., Zalesny, R., Carbonniere, P., Medved’, M. (2019).  Electric properties of hydrated uracil: From micro- to macrohydration. J. Mol. Liq. 275,  338–346.
  • Avramopoulos, A., Otero, N., Reis, H., Karamanis, P., Papadopoulos, M.G. (2018). A computational study of photonic materials based on Ni bis(dithiolene) fused with benzene, possessing gigantic second hyperpolarizabilities. Journal of Materials Chemistry C6,91–110.
  • Zalesny, R., Medved’, M., Gora, R.W., Reis, H., Luis, J.M. (2018). Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20, 19841–19849.
  • G. Leonis, A Avramopoulos, KD Papavasileiou, H Reis, T Steinbrecher, MG Papadopoulos, A Comprehensive Computational Study of the Interaction between Human Serum Albumin and Fullerenes,  JOURNAL OF PHYSICAL CHEMISTRY B 119 14971-14985 (2015).
  • H Reis, JM Luis, M Garcia Borras, B Kirtman,  Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials,  JOURNAL OF CHEMICAL THEORY AND COMPUTATION 10, 236-242 (2015).
  • Coe, A. Avramopoulos, MG Papadopoulos, K Pierloot, S Vancoillie, H. Reis, Theoretical Modeling of Photoswitching of Hyperpolarisabilities in Ruthenium Complexes, Eur. J. Chem. 15, 15955-15963 (2013).
  • Avramopoulos A, Reis H, Li JB, Papadopoulos, MG, The dipole moment, polarizabilities, and first hyperpolarizabilities of HArF. A computational and comparative study JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 126 (19): 6179-6184, 2004.
  • Reis, H
    Problems in the comparison of theoretical and experimental hyperpolarizabilities revisited. JOURNAL OF CHEMICAL PHYSICS 125 (2006) 014506.


Book Chapters

  • Reis, H., Lauvergnat, D, Luis, J.M., Zalesny, R., (2018). Vibrational Linear and Nonlinear Optical Properties: Theory, Methods, and Application, in Frontiers of Quantum Chemistry, Springer, Singapore, pp. 401-28.
  • H. Tzoupis, A. Avramopoulos, H. Reis, G. Leonis, S. Durdagi, T. Mavromoustakos, G. Megariotis, M.G. Papadopoulos, Theoretical studies of interactions in nanomaterials and biological systems, Jan 2012, RSC Nanoscience and Nanotechnology, pp 148-186


Co-edited volumes

  • Handbook of Computational Chemistry, J. Lesczyznski, A. Kezmarek-Kedziera, M.G. Papadopoulos, H. Reis, M. Shukla, (Eds.) , Springer, 3 Vols., 1st ed. 2012
  • Handbook of Computational Chemistry, J. Lesczyznski, A. Kezmarek-Kedziera, T. Puzyn, M.G. Papadopoulos, H. Reis, M. Shukla, (Eds.), Springer, 3 Vols. 2nd Ed. 2017





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