Latest papers

Studies of photo-induced protein reactions by spectrally silent reaction dynamics detection methods: applications to the photoreaction of the LOV2 domain of phototropin from Arabidopsis thaliana.

Modelling proteins: conformational sampling and reconstruction of folding kinetics.

Protein stability, flexibility and function.

The acidic domain of cytochrome c₁ in paracoccus denitrificans, analogous to the acidic subunits in eukaryotic bc₁ complexes, is not involved in the electron transfer reaction to its native substrate cytochrome c(552).

A mutation in VPS35, encoding a subunit of the retromer complex, causes late-onset Parkinson disease.

Sequence and structural convergence of broad and potent HIV antibodies that mimic CD4 binding.

Calcium-regulated conformational change in the C-terminal end segment of troponin I and its binding to tropomyosin. LID - 10.1111/j.1742-4658.2011.08250.x [doi]

The native ensemble and folding of a protein molten-globule: functional consequence of downhill folding.

Crowding promotes the switch from hairpin to pseudoknot conformation in human telomerase RNA.

The effect of macromolecular crowding, ionic strength and calcium binding on calmodulin dynamics.

Conformational, receptor interaction and alanine scan studies of glucose-dependent insulinotropic polypeptide.

The cytochrome bd respiratory oxygen reductases.

Effect of the F610A mutation on substrate extrusion in the AcrB transporter: explanation and rationale by molecular dynamics simulations.

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

A novel dominant mutation in SIX1, affecting a highly conserved residue, result in only auditory defects in humans.

Understanding the HIV-1 protease reactivity with DFT: what do we gain from recent functionals?

Charge recombination time distributions in photosynthetic reaction centers exposed to alternating intervals of photoexcitation and dark relaxation.

Disease-causing mutations in genes of the complement system.

Ligand-induced fit affects binding modes and provokes changes in crystal packing of aldose reductase.

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