Latest papers

A dynamical model reveals gene co-localizations in nucleus.

Polymeric cracking of waste polyethylene terephthalate to chemicals and energy.

The medium reorganization energy for the charge transfer reactions in proteins.

Selection of the most potent specific on/off adaptor-hepatitis delta virus ribozymes for use in gene targeting.

Free energy calculations on the two drug binding sites in the M2 proton channel.

Carbon dioxide in the nitrosation of amine: catalyst or inhibitor?

Nonnative interactions in the FF domain folding pathway from an atomic resolution structure of a sparsely populated intermediate: an NMR relaxation dispersion study.

Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential fails.

Low-temperature NMR studies on inosine wobble base pairs.

Electronic structure and conformational properties of 1H-indole-3-acetic acid.

Preference for bridging versus terminal ligands in magnesium dimers.

Aromaticity balance, pi-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach.

Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis.

Structural analysis of natural killer cell receptor protein 1 (NKR-P1) extracellular domains suggests a conserved long loop region involved in ligand specificity.

Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species.

Singular value decomposition analysis of the torsional angles of dopamine reuptake inhibitor GBR 12909 analogs: effect of force field and charges.

How many hydrogen-bonded alpha-turns are possible?

Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening.

On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water.

In search of the protein native state with a probabilistic sampling approach.