GPGPU-assisted prediction of ion binding sites in proteins
IOGen, Moscow, Russian Federation
International Moscow Conference on Computational Molecular Biology (MCCMB’11), 2011
Prediction of binding sites for different types of ions in protein 3D structure context is a complex challenge for biophysical computational methods. One possible approach involves using empirical, also called as knowledge-based, potentials. In the current study, we present a new GPGPU program complex, PIONCA (Protein-ION CAlculator) for efficient generation of empirical potentials for protein-ion interaction, provide description of its characteristics, and also present a publically available online service based on it.
October 7, 2011 by hgpu