All Stories

  1. Sugars and Sweeteners: Structure, Properties and In Silico Modeling

    Article • Current Medicinal Chemistry, February 2020, Bentham Science Publishers

    Professor Dusanka Janezic, Dr. Sorana D. Bolboacă

  2. Discovery of Mycobacterium tuberculosis InhA Inhibitors by Binding Sites Comparison and Ligands Prediction

    Article • Journal of Medicinal Chemistry, November 2016, American Chemical Society (ACS)

    Professor Dusanka Janezic

  3. Ligand-based virtual screening interface between PyMOL and LiSiCA

    Article • Journal of Cheminformatics, September 2016, Springer Science + Business Media

    Professor Dusanka Janezic

  4. Role of magnesium ions in the reaction mechanism at the interface between Tm1631 protein and its DNA ligand

    Article • Chemistry Central Journal, July 2016, Springer Science + Business Media

    Professor Dusanka Janezic

  5. Nonpeptidic Selective Inhibitors of the Chymotrypsin-Like (β5 i) Subunit of the Immunoproteasome

    Article • Angewandte Chemie International Edition, April 2016, Wiley

    Professor Dusanka Janezic

  6. Nonpeptidic Selective Inhibitors of the Chymotrypsin-Like (β5 i) Subunit of the Immunoproteasome

    Article • Angewandte Chemie, April 2016, Wiley

    Professor Dusanka Janezic

  7. Molecular Docking Studies of Flavonoids Derivatives on the Flavonoid 3- O-Glucosyltransferase

    Article • Current Computer - Aided Drug Design, January 2016, Bentham Science Publishers

    Professor Dusanka Janezic

  8. Cyclic Carbon Polyynes

    Article • January 2016, Springer Science + Business Media

    Dr. Sorana D. Bolboacă, Professor Dusanka Janezic

  9. ProBiS-CHARMMing: Web Interface for Prediction and Optimization of Ligands in Protein Binding Sites

    Article • Journal of Chemical Information and Computer Sciences, November 2015, American Chemical Society (ACS)

    Professor Dusanka Janezic

  10. Modeling enzyme-ligand binding in drug discovery

    Article • Journal of Cheminformatics, October 2015, Springer Science + Business Media

    Professor Dusanka Janezic

  11. LiSiCA: A Software for Ligand-Based Virtual Screening and Its Application for the Discovery of Butyrylcholinesterase Inhibitors

    Article • Journal of Chemical Information and Computer Sciences, August 2015, American Chemical Society (ACS)

    Professor Dusanka Janezic

  12. Molecular dynamics to enhance structure-based virtual screening on cathepsin B

    Article • Journal of Computer-Aided Molecular Design, May 2015, Springer Science + Business Media

    Professor Dusanka Janezic

  13. Graph-Theoretical Matrices in Chemistry

    Article • April 2015, Taylor & Francis

    Professor Dusanka Janezic

  14. Binding site comparison for function prediction and pharmaceutical discovery

    Article • Current Opinion in Structural Biology, April 2014, Elsevier

    Professor Dusanka Janezic

  15. Topological Complexity of Molecules

    Article • January 2014, Springer Science + Business Media

    Professor Dusanka Janezic

  16. Structure-Based Function Prediction of Uncharacterized Protein Using Binding Sites Comparison

    Article • PLoS Computational Biology, November 2013, PLOS

    Professor Dusanka Janezic

  17. Exact Parallel Maximum Clique Algorithm for General and Protein Graphs

    Article • Journal of Chemical Information and Computer Sciences, September 2013, American Chemical Society (ACS)

    Professor Dusanka Janezic

  18. Structurally Conserved Binding Sites of Hemagglutinin as Targets for Influenza Drug and Vaccine Development

    Article • Journal of Chemical Information and Computer Sciences, September 2013, American Chemical Society (ACS)

    Professor Dusanka Janezic

  19. Correlating Protein Hot Spot Surface Analysis Using ProBiS with Simulated Free Energies of Protein–Protein Interfacial Residues

    Article • Journal of Chemical Information and Computer Sciences, October 2012, American Chemical Society (ACS)

    Professor Dusanka Janezic

  20. Selective Inhibitors of Aldo-Keto Reductases AKR1C1 and AKR1C3 Discovered by Virtual Screening of a Fragment Library

    Article • Journal of Medicinal Chemistry, September 2012, American Chemical Society (ACS)

    Professor Dusanka Janezic

  21. Implementation of the force decomposition machine for molecular dynamics simulations

    Article • Journal of Molecular Graphics and Modelling, September 2012, Elsevier

    Professor Dusanka Janezic

  22. Function of thed-Alanine:d-Alanine Ligase Lid Loop: A Molecular Modeling and Bioactivity Study

    Article • Journal of Medicinal Chemistry, August 2012, American Chemical Society (ACS)

    Professor Dusanka Janezic

  23. Parallel-ProBiS: Fast parallel algorithm for local structural comparison of protein structures and binding sites

    Article • Journal of Computational Chemistry, June 2012, Wiley

    Professor Dusanka Janezic

  24. ProBiS-Database: Precalculated Binding Site Similarities and Local Pairwise Alignments of PDB Structures

    Article • Journal of Chemical Information and Computer Sciences, February 2012, American Chemical Society (ACS)

    Professor Dusanka Janezic

  25. Recent algorithmic development of parallel force decomposition and Hamiltonian splitting methods for macromolecular simulation

    Article • January 2012, American Institute of Physics

    Professor Dusanka Janezic

  26. From mathematics to drug development

    Article • Bulletin Economics Organisation and Informatics in Healthcare, January 2012, De Gruyter

    Professor Dusanka Janezic

  27. Ellipticines and 9-acridinylamines as inhibitors of d-alanine:d-alanine ligase

    Article • Bioorganic & Medicinal Chemistry, September 2011, Elsevier

    Professor Dusanka Janezic

  28. The distributed diagonal force decomposition method for parallelizing molecular dynamics simulations

    Article • Journal of Computational Chemistry, July 2011, Wiley

    Professor Dusanka Janezic

  29. ENZO: A Web Tool for Derivation and Evaluation of Kinetic Models of Enzyme Catalyzed Reactions

    Article • PLoS ONE, July 2011, PLOS

    Professor Dusanka Janezic

  30. Omega Polynomial in Diamond-like Networks

    Article • Fullerenes Nanotubes and Carbon Nanostructures, May 2010, Taylor & Francis

    Dr Attila Bende, Professor Dusanka Janezic

  31. ProBiS algorithm for detection of structurally similar protein binding sites by local structural alignment

    Article • Bioinformatics, March 2010, Oxford University Press (OUP)

    Professor Dusanka Janezic

  32. Ion-size effect within the aqueous solution interface at the Pt(111) surface: molecular dynamics studies

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Dusanka Janezic

  33. Circulene covered fullerenes

    Article • Journal of Molecular Structure THEOCHEM, June 2009, Elsevier

    Dr Attila Bende, Professor Dusanka Janezic

  34. Parallel Approaches in Molecular Dynamics Simulations

    Article • January 2009, Springer Science + Business Media

    Professor Dusanka Janezic

  35. Topological Complexity of Molecules

    Article • January 2009, Springer Science + Business Media

    Professor Dusanka Janezic

  36. ChemInform Abstract: Protein Surface Conservation in Binding Sites.

    Article • ChemInform, September 2008, Wiley

    Professor Dusanka Janezic

  37. Communication performance of d-meshes in molecular dynamics simulation

    Article • Journal of Mathematical Chemistry, August 2008, Springer Science + Business Media

    Professor Dusanka Janezic

  38. Interconnection networks for parallel molecular dynamics simulation based on hamiltonian cubic symmetric topology

    Article • Journal of Mathematical Chemistry, July 2008, Springer Science + Business Media

    Professor Dusanka Janezic

  39. Protein—Protein Binding-Sites Prediction by Protein Surface Structure Conservation.

    Article • ChemInform, August 2007, Wiley

    Professor Dusanka Janezic

  40. Cluj and Related Polynomials Applied in Correlating Studies.

    Article • ChemInform, August 2007, Wiley

    Professor Dusanka Janezic

  41. Professor Nenad Trinajstić: Distinguished Researcher in Mathematical Chemistry

    Article • Journal of Chemical Information and Computer Sciences, May 2007, American Chemical Society (ACS)

    Professor Dusanka Janezic

  42. New all-atom force field for molecular dynamics simulation of an AlPO4-34 molecular sieve

    Article • Journal of Computational Chemistry, January 2007, Wiley

    Professor Dusanka Janezic

  43. On Zagreb Matrices and Derived Descriptors

    Article • October 2006, Taylor & Francis

    Professor Dusanka Janezic

  44. New force field for calcium binding sites in annexin–membrane complexes

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Professor Dusanka Janezic

  45. Electronic structure properties of carbon nanotubes obtained by density functional calculations

    Article • Chemical Physics Letters, August 2005, Elsevier

    Professor Dusanka Janezic

  46. Periodic Cages.

    Article • ChemInform, May 2005, Wiley

    Professor Dusanka Janezic

  47. An ab initio QM/MM study of the conformational stability of complexes formed by netropsin and DNA. The importance of van der Waals interactions and hydrogen bonding

    Article • Journal of Molecular Structure THEOCHEM, March 2005, Elsevier

    Professor Dusanka Janezic

  48. Reviews in Computational Chemistry. Volume 19 Edited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari. Wiley-VCH:  Hoboken, NJ. 2003. xxiv + 393 pp. ISBN 0-471-23585-7. $150.00.

    Article • Journal of Chemical Information and Computer Sciences, July 2004, American Chemical Society (ACS)

    Professor Dusanka Janezic

  49. Enumeration of Conjugated Circuits in Nanotubes†

    Article • Journal of Chemical Information and Computer Sciences, March 2004, American Chemical Society (ACS)

    Professor Dusanka Janezic

  50. Improving the Performance of Molecular Dynamics Simulations on Parallel Clusters†

    Article • Journal of Chemical Information and Computer Sciences, March 2004, American Chemical Society (ACS)

    Professor Dusanka Janezic

  51. The Eighteenth International Course & Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences June 23−28, 2003 Dubrovnik, Croatia

    Article • Journal of Chemical Information and Computer Sciences, March 2004, American Chemical Society (ACS)

    Professor Dusanka Janezic

  52. Molecular Dynamics Integration Time Step Dependence of the Split Integration Symplectic Method on System Density

    Article • Journal of Chemical Information and Computer Sciences, November 2003, American Chemical Society (ACS)

    Professor Dusanka Janezic

  53. Long Time Step MD Simulations Using Split Integration Symplectic Method

    Article • January 1999, Springer Science + Business Media

    Professor Dusanka Janezic

  54. Computational Complexity of Split Symplectic MD Integration Method

    Article • January 1998, Elsevier

    Professor Dusanka Janezic

  55. Split Integration Symplectic Method for Molecular Dynamics Integration

    Article • Journal of Chemical Information and Computer Sciences, November 1997, American Chemical Society (ACS)

    Professor Dusanka Janezic

  56. The Complexity of Parallel Symplectic Molecular Dynamics Algorithms

    Article • Journal of Chemical Information and Computer Sciences, November 1997, American Chemical Society (ACS)

    Professor Dusanka Janezic

  57. An Efficient Symplectic Integration Algorithm for Molecular Dynamics Simulations

    Article • Journal of Chemical Information and Computer Sciences, March 1995, American Chemical Society (ACS)

    Professor Dusanka Janezic

  58. Comparison of Parallel Verlet and Implicit Runge-Kutta Methods for Molecular Dynamics Integration

    Article • Journal of Chemical Information and Computer Sciences, January 1995, American Chemical Society (ACS)

    Professor Dusanka Janezic

  59. Parallelization of an Implicit Runge-Kutta Method for Molecular Dynamics Integration

    Article • Journal of Chemical Information and Computer Sciences, May 1994, American Chemical Society (ACS)

    Professor Dusanka Janezic

  60. Parallel algorithm for molecular dynamics integration

    Article • Parallel Computing, September 1993, Elsevier

    Professor Dusanka Janezic

  61. Implicit Runge-Kutta method for molecular dynamics integration

    Article • Journal of Chemical Information and Computer Sciences, March 1993, American Chemical Society (ACS)

    Professor Dusanka Janezic

  62. Surface Tension of Water. The Fowler Model

    Article • Zeitschrift für Naturforschung A, January 1979, De Gruyter

    Professor Dusanka Janezic

  63. A Branch and Bound Algorithm for Matching Protein Structures

    Article • Springer Science + Business Media

    Professor Dusanka Janezic