Structural Computational Biology
Structural analysis of cancer-related proteins
Protein structure determines protein function, but proteins are not static in their interactions with cellular environments. With our work in the realm of structure-based computational drug design we develop tools that aim to include protein flexibility in structural bioinformatics pipelines and enable better drug discovery for cancer-related proteins.
EnGens: Generating Representative Ensembles
Given a static or dynamic dataset of protein conformations, EnGens is able to analyze conformational diversity of the datasets and generate representative ensembles.
DINC-Ensemble: Docking large ligands incrementally to ensembles of receptors
Given a representative ensemble of protein conformations and a ligand, DINC-Ensemble docks the ligand to the ensemble in parallel incremenrally.
DINC-Covid: Ensemble docking of ligands to SARS-Cov2 related proteins
Given a ligand of interest, DINC-Covid docks the ligand to a predefined ensemble of SARS-Cov2 related proteins.