Comparative analysis of nucleotide translocation through protein nanopores using steered molecular dynamics and an adaptive biasing force

por Martin, Hugh S C, Jha, Shantenu, Coveney, Peter V
Publicado 2014

A mechanism for S-adenosyl methionine assisted formation of a riboswitch conformation: a small molecule with a strong arm

por Huang, Wei, Kim, Joohyun, Jha, Shantenu, Aboul-ela, Fareed
Publicado 2009

The Impact of a Ligand Binding on Strand Migration in the SAM-I Riboswitch

por Huang, Wei, Kim, Joohyun, Jha, Shantenu, Aboul-ela, Fareed
Publicado 2013

A new hourly dataset for photovoltaic energy production for the continental USA

por Hu, Weiming, Cervone, Guido, Merzky, Andre, Turilli, Matteo, Jha, Shantenu
Publicado 2022

Computing Clinically Relevant Binding Free Energies of HIV-1 Protease Inhibitors

por Wright, David W., Hall, Benjamin A., Kenway, Owain A., Jha, Shantenu, Coveney, Peter V.
Publicado 2014

Developing eThread Pipeline Using SAGA-Pilot Abstraction for Large-Scale Structural Bioinformatics

por Ragothaman, Anjani, Boddu, Sairam Chowdary, Kim, Nayong, Feinstein, Wei, Brylinski, Michal, Jha, Shantenu, Kim, Joohyun
Publicado 2014

Optimal decision-making in high-throughput virtual screening pipelines

por Woo, Hyun-Myung, Qian, Xiaoning, Tan, Li, Jha, Shantenu, Alexander, Francis J., Dougherty, Edward R., Yoon, Byung-Jun
Publicado 2023

High-throughput binding affinity calculations at extreme scales

por Dakka, Jumana, Turilli, Matteo, Wright, David W., Zasada, Stefan J., Balasubramanian, Vivek, Wan, Shunzhou, Coveney, Peter V., Jha, Shantenu
Publicado 2018

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

por Clyde, Austin, Liu, Xuefeng, Brettin, Thomas, Yoo, Hyunseung, Partin, Alexander, Babuji, Yadu, Blaiszik, Ben, Mohd-Yusof, Jamaludin, Merzky, Andre, Turilli, Matteo, Jha, Shantenu, Ramanathan, Arvind, Stevens, Rick
Publicado 2023

FAIR for AI: An interdisciplinary and international community building perspective

por Huerta, E. A., Blaiszik, Ben, Brinson, L. Catherine, Bouchard, Kristofer E., Diaz, Daniel, Doglioni, Caterina, Duarte, Javier M., Emani, Murali, Foster, Ian, Fox, Geoffrey, Harris, Philip, Heinrich, Lukas, Jha, Shantenu, Katz, Daniel S., Kindratenko, Volodymyr, Kirkpatrick, Christine R., Lassila-Perini, Kati, Madduri, Ravi K., Neubauer, Mark S., Psomopoulos, Fotis E., Roy, Avik, Rübel, Oliver, Zhao, Zhizhen, Zhu, Ruike
Publicado 2023

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

por Bhati, Agastya P, Wan, Shunzhou, Alfè, Dario, Clyde, Austin R, Bode, Mathis, Tan, Li, Titov, Mikhail, Merzky, Andre, Turilli, Matteo, Jha, Shantenu, Highfield, Roger R, Rocchia, Walter, Scafuri, Nicola, Succi, Sauro, Kranzlmüller, Dieter, Mathias, Gerald, Wifling, David, Donon, Yann, Di Meglio, Alberto, Vallecorsa, Sofia, Ma, Heng, Trifan, Anda, Ramanathan, Arvind, Brettin, Tom, Partin, Alexander, Xia, Fangfang, Duan, Xiaotan, Stevens, Rick, Coveney, Peter V
Publicado 2021

Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers

por Bhati, Agastya P., Wan, Shunzhou, Alfè, Dario, Clyde, Austin R., Bode, Mathis, Tan, Li, Titov, Mikhail, Merzky, Andre, Turilli, Matteo, Jha, Shantenu, Highfield, Roger R., Rocchia, Walter, Scafuri, Nicola, Succi, Sauro, Kranzlmüller, Dieter, Mathias, Gerald, Wifling, David, Donon, Yann, Di Meglio, Alberto, Vallecorsa, Sofia, Ma, Heng, Trifan, Anda, Ramanathan, Arvind, Brettin, Tom, Partin, Alexander, Xia, Fangfang, Duan, Xiaotan, Stevens, Rick, Coveney, Peter V.
Publicado 2021

AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics

por Casalino, Lorenzo, Dommer, Abigail, Gaieb, Zied, Barros, Emilia P., Sztain, Terra, Ahn, Surl-Hee, Trifan, Anda, Brace, Alexander, Bogetti, Anthony, Ma, Heng, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Chong, Lillian, Simmerling, Carlos, Hardy, David J., Maia, Julio D. C., Phillips, James C., Kurth, Thorsten, Stern, Abraham, Huang, Lei, McCalpin, John, Tatineni, Mahidhar, Gibbs, Tom, Stone, John E., Jha, Shantenu, Ramanathan, Arvind, Amaro, Rommie E.
Publicado 2020

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

por Casalino, Lorenzo, Dommer, Abigail C, Gaieb, Zied, Barros, Emilia P, Sztain, Terra, Ahn, Surl-Hee, Trifan, Anda, Brace, Alexander, Bogetti, Anthony T, Clyde, Austin, Ma, Heng, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Chong, Lillian T, Simmerling, Carlos, Hardy, David J, Maia, Julio DC, Phillips, James C, Kurth, Thorsten, Stern, Abraham C, Huang, Lei, McCalpin, John D, Tatineni, Mahidhar, Gibbs, Tom, Stone, John E, Jha, Shantenu, Ramanathan, Arvind, Amaro, Rommie E
Publicado 2021

#COVIDisAirborne: AI-Enabled Multiscale Computational Microscopy of Delta SARS-CoV-2 in a Respiratory Aerosol

por Dommer, Abigail, Casalino, Lorenzo, Kearns, Fiona, Rosenfeld, Mia, Wauer, Nicholas, Ahn, Surl-Hee, Russo, John, Oliveira, Sofia, Morris, Clare, Bogetti, Anthony, Trifan, Anda, Brace, Alexander, Sztain, Terra, Clyde, Austin, Ma, Heng, Chennubhotla, Chakra, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Tamayo-Mendoza, Teresa, Welborn, Matthew, Christensen, Anders, Smith, Daniel G. A., Qiao, Zhuoran, Sirumalla, Sai Krishna, O’Connor, Michael, Manby, Frederick, Anandkumar, Anima, Hardy, David, Phillips, James, Stern, Abraham, Romero, Josh, Clark, David, Dorrell, Mitchell, Maiden, Tom, Huang, Lei, McCalpin, John, Woods, Christopher, Gray, Alan, Williams, Matt, Barker, Bryan, Rajapaksha, Harinda, Pitts, Richard, Gibbs, Tom, Stone, John, Zuckerman, Daniel, Mulholland, Adrian, Miller, Thomas, Jha, Shantenu, Ramanathan, Arvind, Chong, Lillian, Amaro, Rommie
Publicado 2021

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol

por Dommer, Abigail, Casalino, Lorenzo, Kearns, Fiona, Rosenfeld, Mia, Wauer, Nicholas, Ahn, Surl-Hee, Russo, John, Oliveira, Sofia, Morris, Clare, Bogetti, Anthony, Trifan, Anda, Brace, Alexander, Sztain, Terra, Clyde, Austin, Ma, Heng, Chennubhotla, Chakra, Lee, Hyungro, Turilli, Matteo, Khalid, Syma, Tamayo-Mendoza, Teresa, Welborn, Matthew, Christensen, Anders, Smith, Daniel GA, Qiao, Zhuoran, Sirumalla, Sai K, O’Connor, Michael, Manby, Frederick, Anandkumar, Anima, Hardy, David, Phillips, James, Stern, Abraham, Romero, Josh, Clark, David, Dorrell, Mitchell, Maiden, Tom, Huang, Lei, McCalpin, John, Woods, Christopher, Gray, Alan, Williams, Matt, Barker, Bryan, Rajapaksha, Harinda, Pitts, Richard, Gibbs, Tom, Stone, John, Zuckerman, Daniel M., Mulholland, Adrian J., Miller, Thomas, Jha, Shantenu, Ramanathan, Arvind, Chong, Lillian, Amaro, Rommie E
Publicado 2022