GPGPU-assisted prediction of ion binding sites in proteins
IOGen, Moscow, Russian Federation
International Moscow Conference on Computational Molecular Biology (MCCMB’11), 2011
@article{uroshlev2011gpgpu,
title={GPGPU-assisted prediction of ion binding sites in proteins},
author={Uroshlev, L. and Rahmanov, S. and Kulakovskiy, I. and Makeev, V.},
journal={Department of Bioengineering and Bioinformatics of MV Lomonosov Moscow State University},
pages={375},
year={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
