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VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers.

S. Ellingson, J. Smith, and J. Baudry. J. Comput. Chem., 34 (25): 2212-2221 (2013)

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Jeremy Cohen

Jérémy Bluteau

Jeremy Debattista

Jérémy Huart

Jérémy Fix

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Highly Interactive, Steered Scientific Workflows on HPC Systems: Optimizing Design Solutions.J. Ossyra, A. Sedova, M. Baker, and J. Smith. ISC Workshops, volume 11887 of Lecture Notes in Computer Science, page 514-527. Springer, (2019)A molecular mechanics force field for biologically important sterols.Z. Cournia, J. Smith, and G. Ullmann. J. Comput. Chem., 26 (13): 1383-1399 (2005)Coarse-grained force field for the nucleosome from self-consistent multiscaling.K. Voltz, J. Trylska, V. Tozzini, V. Kurkal-Siebert, J. Langowski, and J. Smith. J. Comput. Chem., 29 (9): 1429-1439 (2008)Stereoselection in the diels-alderase ribozyme: A molecular dynamics study.T. Berezniak, A. Jäschke, J. Smith, and P. Imhof. J. Comput. Chem., 33 (19): 1603-1614 (2012)Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer.S. Ellingson, D. Sivanesan, M. Brown, J. Smith, and J. Baudry. Concurr. Comput. Pract. Exp., 26 (6): 1268-1277 (2014)Quantum Chemical and Free Energy Simulation Analysis of Retinal Conformational Energetics.J. Baudry, S. Crouzy, B. Roux, and J. Smith. Journal of Chemical Information and Computer Sciences, 37 (6): 1018-1024 (1997)Enabling grand-canonical Monte Carlo: Extending the flexibility of GROMACS through the GromPy python interface moduleR. Pool, J. Heringa, M. Hoefling, R. Schulz, J. Smith, and K. Feenstra. Journal of Computational Chemistry, 33 (12): 1207--1214 (May 2012)GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research.S. LeGrand, A. Scheinberg, A. Tillack, M. Thavappiragasam, J. Vermaas, R. Agarwal, J. Larkin, D. Poole, D. Santos-Martins, L. Solis-Vasquez and 5 other author(s). BCB, page 43:1-43:10. ACM, (2020)Clustering Analysis of Competitive Learning Network for Molecular Data.L. Wang, M. Jiang, Y. Lu, F. Noé, and J. Smith. ISNN (1), volume 3971 of Lecture Notes in Computer Science, page 1244-1249. Springer, (2006)Role of Histone Tails in Structural Stability of the Nucleosome.M. Biswas, K. Voltz, J. Smith, and J. Langowski. PLoS Comput. Biol., (2011)

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Disambiguation of "Smith, Jeremy C."

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VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers.

Please choose a person to relate this publication to

Jeremy Cohen

Jérémy Bluteau

Jeremy Debattista

Jérémy Huart

Jérémy Fix

Other publications of authors with the same name

Disambiguation

BibSonomy

Disambiguation of "Smith, Jeremy C."

copydeleteadd this publication to your clipboardcommunity posthistory of this postURLDOIBibTeXEndNoteAPAChicagoDIN 1505HarvardMSOffice XML VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers.

Please choose a person to relate this publication to

Jeremy Cohen

Jérémy Bluteau

Jeremy Debattista

Jérémy Huart

Jérémy Fix

Other publications of authors with the same name

Disambiguation

copy delete add this publication to your clipboard
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history of this post
URL
DOI
BibTeX
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Chicago
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VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers.