About me


Kęstutis Aidas

Senior Researcher, Associate Professor


Institute of Chemical Physics

Faculty of Physics, Vilnius University

E-mail: kestutis.aidas_at_ff.vu.lt
Tel.: (+370) 5 223 4593
Location: room B320 at the NFTMC building, Saulėtekio al. 3, Vilnius


Research interests

  • Quantum chemical predictions of acidity constants of drug-like compounds

  • Classical molecular dynamics simulations of liquid phases including ordinary solutions, ionic liquids and biological systems

  • Combined quantum mechanics/molecular mechanics modeling of spectroscopic UV/vis and NMR properties of molecules in solution

  • Quantum mechanics/molecular dynamics modelling of structure, dynamics and NMR properties of imidazolium based ionic liquids



  • Prof. Francesca Mocci, University of Cagliari, Sardinia, Italy

    • Computational 17O NMR of peptides in solution

    • Computational quadrupolar NMR of biosystems and ionic liquids

  • Prof. Andrés Cedillo, Autonomous Metropolitan University, Mexico City, Mexico

    • Quantum chemical predictions of acidities in aqueous solution


For students

Highly motivated students are invited to work on their bachelor or master thesis in the field of molecular modeling! If interested please come and talk to me.