Zobrazeno 1 - 10
of 46
pro vyhledávání: '"Mahidhar Tatineni"'
Publikováno v:
PeerJ, Vol 8, p e9965 (2020)
Using the crystal structure of SARS-CoV-2 papain-like protease (PLpro) as a template, we developed a pharmacophore model of functional centers of the PLpro inhibitor-binding pocket. With this model, we conducted data mining of the conformational data
Externí odkaz:
https://doaj.org/article/534a6b7a592e464c8512c600d5170013
Autor:
Valentina L. Kouznetsova, Aidan Zhang, Mark A. Miller, Mahidhar Tatineni, Jerry P. Greenberg, Igor F. Tsigelny
Publikováno v:
Journal of Exploratory Research in Pharmacology. 7:17-29
Autor:
Ilkay Altintas, Perez, Ismael, Mishin, Dmitry, Trouillaud, Adrien, Irving, Christopher, Graham, John, Mahidhar Tatineni, DeFanti, Thomas, Strande, Shawn, Smarr, Larry, Norman, Michael L.
Influenced by the advances in data and computing, the scientific practice increasingly involves machine learning and artificial intelligence driven methods which requires specialized capabilities at the system-, science- and service-level in addition
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e906ae681e1d504528c85edc2b63f01f
Autor:
Abhinand Nasari, Hieu Le, Richard Lawrence, Zhenhua He, Xin Yang, Mario Krell, Alex Tsyplikhin, Mahidhar Tatineni, Tim Cockerill, Lisa Perez, Dhruva Chakravorty, Honggao Liu
Publikováno v:
Practice and Experience in Advanced Research Computing.
Autor:
Ismael Perez, Mary Thomas, Trevor Cooper, Michael L. Norman, Manu Shantharam, Haisong Cai, Amit Majumdar, Robert S. Sinkovits, Ilkay Altintas, T. Hutton, Shawn Strande, Marty Kandes, Dmitry Mishin, Mahidhar Tatineni, Subhashini Sivagnanam, Christopher Irving, Nicole Wolter, Wayne Pfeiffer
Publikováno v:
PEARC
We describe the design motivation, architecture, deployment, and early operations of Expanse, a 5 Petaflop, heterogenous HPC system that entered production as an NSF-funded resource in December 2020 and will be operated on behalf of the national comm
Autor:
Mahidhar Tatineni, Michael L. Norman, Scott Sakai, Subhashini Sivagnanam, Mary Thomas, Martin Kandes, Christopher Irving, Shawn Strande, Dmitry Mishin
Publikováno v:
PEARC
A User Portal is being developed for NSF-funded Expanse supercomputer. The Expanse portal is based on the NSF-funded Open OnDemand HPC portal platform which has gained widespread adoption at HPC centers. The portal will provide a gateway for launchin
Autor:
Aidan Zhang, Valentina L. Kouznetsova, Caroline Kellogg, Mark A. Miller, Mahidhar Tatineni, Igor F. Tsigelny
Publikováno v:
Microbiology & Infectious Diseases. 5
Authors: Valentina L. Kouznetsova, Caroline Kellogg, Aidan Zhang, Mahidhar Tatineni, Mark A. Miller, Igor F. Tsigelny Background: SARS-CoV-2 has caused tens of millions of infections worldwide and millions of deaths. Currently, no effective treatment
Autor:
Shantenu Jha, Julio D.C. Maia, Emilia P. Barros, Matteo Turilli, Abraham C. Stern, John E. Stone, Syma Khalid, Abigail C. Dommer, Surl-Hee Ahn, Lillian T. Chong, Austin Clyde, Zied Gaieb, Heng Ma, Thorsten Kurth, Lorenzo Casalino, John McCalpin, David J. Hardy, Tom Gibbs, Rommie E. Amaro, Anthony T. Bogetti, Arvind Ramanathan, Carlos Simmerling, Anda Trifan, Hyungro Lee, James C. Phillips, Mahidhar Tatineni, Alexander Brace, Lei Huang, Terra Sztain
Publikováno v:
bioRxiv
article-version (status) pre
article-version (number) 1
The International Journal of High Performance Computing Applications
article-version (status) pre
article-version (number) 1
The International Journal of High Performance Computing Applications
We develop a generalizable AI-driven workflow that leverages heterogeneous HPC resources to explore the time-dependent dynamics of molecular systems. We use this workflow to investigate the mechanisms of infectivity of the SARS-CoV-2 spike protein, t
Autor:
Gary L. Gilliland, Mahidhar Tatineni, Bart van Beusekom, Robbie P. Joosten, Jinquan Luo, Gunaretnam Rajagopal, Sandeep Somani, Wouter G. Touw, Anastassis Perrakis
Publikováno v:
Protein Science. 27:798-808
The Protein Data Bank (PDB) is the global archive for structural information on macromolecules, and a popular resource for researchers, teachers, and students, amassing more than one million unique users each year. Crystallographic structure models i
Publikováno v:
PEARC
Nowadays, numerical simulation has played a vital role in analyzing and assessing earthquakes and their affects. Storage I/O performance and network bandwidth have not kept pace with the growth of computing power; as a result, post-processing has bec