Sections

Research

Structural, dynamical, and functional features of biomolecules. Protein folding/unfolding/misfolding, and 'non-folding'. Binding properties in host-guest molecular complexes.


Dimeric structure of SARS-CoV2 main protease 3CLpro/Mpro

Systems

Complex biomolecular systems, including intrinsically disordered proteins. Bioactive and drug-like compounds targeting selected functional macromolecules.


Fuzzy conformational ensemble of an intrinsically disordered protein

Methods

All-atom molecular dynamics simulation, molecular docking, and various other theoretical and computational techniques for the analysis of complex systems.


Typical force field for molecular dynamics simulation

Applications

Identification of the molecular basis of diseases. Computer-aided drug discovery and rational design. Nanomedicine and 'in silico' biopharmaceutics.


Nanotech applications