Molecular modeling Laboratory (Laboratorio de modelado molecular): mayo 2008

http://biunit.naist.jp/homcos/hetdim.html
http://autodock.scripps.edu/
www.ks.uiuc.edu/Research/namd
http://www.nmr.chem.uu.nl/haddock/
http://www.gaussian.com/
http://swissmodel.expasy.org/

Dr. Jose Correa Basurto (work group)

e-mail: corrjose@gmail.com tiene Maestría en Bioinformática (2007-2011), Universidad Internacional de Andalucia-España, Doctorado en Investigación en Medicina (2004-2006) ESM-IPN, Maestría en Farmacología (2002-2004) ESM-IPN, Medico Cirujano y Partero (1995-2002) ESM-IPN. Becario EDI (IX) COFAA-SIBE (IV), SNI (nivel 3). Fue coordinador Académico de la M en C en Farmacología del IPN (2010-2013), es Profesor de Farmacología, Química Medicinal, Bioinformática y Modelado Molecular. Premio a la mejor tesis de Licenciatura (2002) y de Posgrado (2007), premio a la investigación IPN 2002, premio Miguel Alemán AC en investigación 2010. Trabaja con Autodock3 y 4, Gaussian 98 y recientemente con NAMD y HADDOCK 2. (José Correa studied the Master Degree in Bioinformatic at Universidad Internacional de Andalucia-Espana, he studied PhD in Medicina research, MD in Pharmacology, BS Medicine, he is professor-research at ESM-IPN of Pharmacology and Medicinal Chemistry. He was Coordinator of the MD in Pharmacology at IPN, and he is working molecular modeling using Autodock, Gaussian, NAMD and HADDOCK programs). Servicios externos vía ESM-IPN: http://estudios-farmacologicos.blogspot.com/

Cluster to carried out molecular modeling

Initially use 2 clusters were built at ESM-IPN in colaboration with CIDETEC-IPN. They have 6 and 20 nodes (12-12 and 80-80 GB of RAM-processor, respectivelly) running in Linux (RedHat). Now we are working GPU-CUDA GTX-580 (5) and GTX-680 (5) increasing close to 5,000 (aprox) cores. They are used to simulate molecular dynamics of proteins (NAMD) and docking (Autodock 3 and 4). Aditionally, there are others computers used to run docking and quamtum mechanic calculations using AutoDock 3 and Gaussian 98 respectively.