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.

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