Theoretical Chemistry

Lund University

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Octav Caldararu, PhD Student

Research interests

  • Developing methods for improved interpretation of X-ray and neutron crystal structures
  • Quantum mechanical and free-energy simulation methods for calculation of ligand binding affinities




  1. QM/MM study of the reaction mechanism of sulfite oxidase

    Octav Caldararu, Feldt, M., Cioloboc, D., Van Severen, M. C., Starke, K., Mata, R. A., Ebbe Nordlander & Ulf Ryde, 2018 Dec 1, In : Scientific Reports. 8, 1, 4684.

    Contribution to journalArticle

  2. Mechanism of hydrogen peroxide formation by lytic polysaccharide monooxygenase

    Octav Caldararu, Oksanen, E., Ulf Ryde & Erik D. Hedegård, 2019, In : Chemical Science. 10, 2, p. 576-586 11 p.

    Contribution to journalArticle

  3. Bridging the gap between computational chemistry and macromolecular crystallography

    Octav Caldararu, 2019, Lund University. 238 p.

    ThesisDoctoral Thesis (compilation)

  4. Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

    Misini Ignjatović, M., Octav Caldararu, Dong, G., Muñoz-Gutierrez, C., Adasme-Carreño, F. & Ulf Ryde, 2016 Sep 1, In : Journal of Computer-Aided Molecular Design. 30, 9, p. 707-730 24 p.

    Contribution to journalArticle

  5. Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

    Octav Caldararu, Olsson, M. A., Riplinger, C., Neese, F. & Ulf Ryde, 2017 Jan, In : Journal of Computer-Aided Molecular Design. 31, 1, p. 87-106

    Contribution to journalArticle

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octav [dot] caldararu [at] teokem [dot] lu [dot] se