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VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

Álvaro Cortés Cabrera, Rubén Gil-Redondo, Almudena Perona, Federico Gago, Antonio Morreale
2011 Journal of Computer-Aided Molecular Design  
J Comput Aided Mol Design, 23:171-184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented.  ...  We also show that by combining LBVS and SBVS, and using a cluster of *100 modern processors, it is possible to perform complete VS studies of several million molecules in less than a month.  ...  Eva M a Priego and Dr.  ... 
doi:10.1007/s10822-011-9465-6 pmid:21826555 fatcat:fyqw2iegqrbrbm5xzvn55kazgu

27th Annual Computational Neuroscience Meeting (CNS*2018): Part One

2018 BMC Neuroscience  
Acknowledgements We thank Ramón Huerta for his useful discussions on this work. This research was supported by the Spanish Government projects TIN2014-54580-R and TIN2017-84452-R.  ...  Acknowledgements This research was supported by NIH grant NS086082 and a GSU Brains and Behavior Seed Grant (DNC), N.H. is a Brains and Behavior and Honeycutt Fellow; A.A.P. is a 2CI Neurogenomics and  ...  This approach has the advantage of computational performance and accuracy for small molecules and ions, but these simplifying assumptions break down for complex structures of large size such as vesicles  ... 
doi:10.1186/s12868-018-0452-x pmid:30373544 pmcid:PMC6205781 fatcat:xv7pgbp76zbdfksl545xof2vzy


Presentata Da:, Andrea Coordinatore, Dottorato Relatore, Vanelli Alessandro, Roberto Coralli, Guerrieri
for an ischemic one; while the electrical properties of a healthy brain are homogeneous enough to remain undetected.  ...  Despite constraints on code optimization due to the Matlab integration of the parallel implementation for quick inclusion in multiplatform libraries, with a gray matter domain discretized with 9 · 10 4  ...  Jarosz, "Adapted from wikipedia -node of ranvier," distributed under a CC-BY-SA 3.0 license [4] J. A.  ...