未登录 分享 收藏
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions 以量子为中心的材料科学超级计算: 挑战和未来方向 Alexeev, Yuri; Amsler, Maximilian; Barroca, Marco Antonio; Bassini, Sanzio; Battelle, Torey; Camps, Daan; Casanova, David; Choi, Young Jay; Chong, Frederic T.; Chung, Charles; Codella, Christopher; Corcoles, Antonio D.; Cruise, James; Di Meglio, Alberto; Duran, Ivan; Eckl, Thomas; Economou, Sophia; Eidenbenz, Stephan; Elmegreen, Bruce; Fare, Clyde; Faro, Ismael; Fernandez, Cristina Sanz; Ferreira, Rodrigo Neumann Barros; Fuji, Keisuke; Fuller, Bryce; Gagliardi, Laura; Galli, Giulia; Glick, Jennifer R.; Gobbi, Isacco; Gokhale, Pranav; Gonzalez, Salvador de la Puente; Greiner, Johannes; Gropp, Bill; Grossi, Michele; Gull, Emanuel; Healy, Burns; Hermes, Matthew R.; Huang, Benchen; Humble, Travis S.; Ito, Nobuyasu; Izmaylov, Artur F.; Javadi-Abhari, Ali; Jennewein, Douglas; Jha, Shantenu; Jiang, Liang; Jones, Barbara; de Jong, Wibe Albert; Jurcevic, Petar; Kirby, William; Kister, Stefan; Kitagawa, Masahiro; Klassen, Joel; Klymko, Katherine; Koh, Kwangwon; Kondo, Masaaki; Kurkcuoglu, Doga Murat; Kurowski, Krzysztof; Laino, Teodoro; Landfield, Ryan; Leininger, Matt; Leyton-Ortega, Vicente; Li, Ang; Lin, Meifeng; Liu, Junyu; Lorente, Nicolas; Luckow, Andre; Martiel, Simon; Martin-Fernandez, Francisco; Martonosi, Margaret; Marvinney, Claire; Medina, Arcesio Castaneda; Merten, Dirk; Mezzacapo, Antonio; Michielsen, Kristel; Mitra, Abhishek; Mittal, Tushar; Moon, Kyungsun; Moore, Joel; Mostame, Sarah; Motta, Mario; Na, Young-Hye; Nam, Yunseong; Narang, Prineha; Ohnishi, Yu-ya; Ottaviani, Daniele; Otten, Matthew; Pakin, Scott; Pascuzzi, Vincent R.; Pednault, Edwin; Piontek, Tomasz; Pitera, Jed; Rall, Patrick; Ravi, Gokul Subramanian; Robertson, Niall; Rossi, Matteo A. C.; Rydlichowski, Piotr; Ryu, Hoon; Samsonidze, Georgy; Sato, Mitsuhisa; Saurabh, Nishant; Sharma, Vidushi; Sharma, Kunal; Shin, Soyoung; Slessman, George; Steiner, Mathias; Sitdikov, Iskandar; Suh, In-Saeng; Switzer, Eric D.; Tang, Wei; Thompson, Joel; Todo, Synge; Tran, Minh C.; Trenev, Dimitar; Trott, Christian; Tseng, Huan-Hsin; Tubman, Norm M.; Tureci, Esin; Valinas, David Garcia; Vallecorsa, Sofia; Wever, Christopher; Wojciechowski, Konrad; Wu, Xiaodi; Yoo, Shinjae; Yoshioka, Nobuyuki; Yu, Victor Wen-zhe; Yunoki, Seiji; Zhuk, Sergiy; Zubarev, Dmitry 分享 收藏
Mechanism-centric regulatory network identifies NME2 and MYC programs as markers of Enzalutamide resistance in CRPC Panja, Sukanya; Truica, Mihai Ioan; Yu, Christina Y.; Saggurthi, Vamshi; Craige, Michael W.; Whitehead, Katie; Tuiche, Mayra V.; Al-Saadi, Aymen; Vyas, Riddhi; Ganesan, Shridar; Gohel, Suril; Coffman, Frederick; Parrott, James S.; Quan, Songhua; Jha, Shantenu; Kim, Isaac; Schaeffer, Edward; Kothari, Vishal; Abdulkadir, Sarki A.; Mitrofanova, Antonina 分享 收藏
The Framework for Assessing Changes To Sea-level (FACTS) v1.0: a platform for characterizing parametric and structural uncertainty in future global, relative, and extreme sea-level change Kopp, Robert E.; Garner, Gregory G.; Hermans, Tim H. J.; Jha, Shantenu; Kumar, Praveen; Reedy, Alexander; Slangen, Aimee B. A.; Turilli, Matteo; Edwards, Tamsin L.; Gregory, Jonathan M.; Koubbe, George; Levermann, Anders; Merzky, Andre; Nowicki, Sophie; Palmer, Matthew D.; Smith, Chris 分享 收藏
分享 收藏
分享 收藏
AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection 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 分享 收藏
#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol 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, III; Jha, Shantenu; Ramanathan, Arvind; Chong, Lillian; Amaro, Rommie E. 分享 收藏
分享 收藏
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor 一种SARS-CoV-2主要蛋白酶非共价抑制剂的高通量虚拟筛选与验证 Clyde, Austin; Galanie, Stephanie; Kneller, Daniel W.; Ma, Heng; Babuji, Yadu; Blaiszik, Ben; Brace, Alexander; Brettin, Thomas; Chard, Kyle; Chard, Ryan; Coates, Leighton; Foster, Ian; Hauner, Darin; Kertesz, Vilmos; Kumar, Neeraj; Lee, Hyungro; Li, Zhuozhao; Merzky, Andre; Schmidt, Jurgen G.; Tan, Li; Titov, Mikhail; Trifan, Anda; Turilli, Matteo; Van Dam, Hubertus; Chennubhotla, Srinivas C.; Jha, Shantenu; Kovalevsky, Andrey; Ramanathan, Arvind; Head, Martha S.; Stevens, Rick 分享 收藏
分享 收藏
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning- and physics-based simulations on high-performance computers Bhati, Agastya P.; Wan, Shunzhou; Alfe, 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; Kranzlmueller, 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. 分享 收藏
Co-design Center for Exascale Machine Learning Technologies (ExaLearn) Alexander, Francis J.; Ang, James; Bilbrey, Jenna A.; Balewski, Jan; Casey, Tiernan; Chard, Ryan; Choi, Jong; Choudhury, Sutanay; Debusschere, Bert; DeGennaro, Anthony M.; Dryden, Nikoli; Ellis, J. Austin; Foster, Ian; Cardona, Cristina Garcia; Ghosh, Sayan; Harrington, Peter; Huang, Yunzhi; Jha, Shantenu; Johnston, Travis; Kagawa, Ai; Kannan, Ramakrishnan; Kumar, Neeraj; Liu, Zhengchun; Maruyama, Naoya; Matsuoka, Satoshi; McCarthy, Erin; Mohd-Yusof, Jamaludin; Nugent, Peter; Oyama, Yosuke; Proffen, Thomas; Pugmire, David; Rajamanickam, Sivasankaran; Ramakrishniah, Vinay; Schram, Malachi; Seal, Sudip K.; Sivaraman, Ganesh; Sweeney, Christine; Tan, Li; Thakur, Rajeev; Van Essen, Brian; Ward, Logan; Welch, Paul; Wolf, Michael; Xantheas, Sotiris S.; Yager, Kevin G.; Yoo, Shinjae; Yoon, Byung-Jun 分享 收藏
AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics 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. 分享 收藏
分享 收藏
分享 收藏
分享 收藏
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science Krylov, Anna; Windus, Theresa L.; Barnes, Taylor; Marin-Rimoldi, Eliseo; Nash, Jessica A.; Pritchard, Benjamin; Smith, Daniel G. A.; Altarawy, Doaa; Saxe, Paul; Clementi, Cecilia; Crawford, T. Daniel; Harrison, Robert J.; Jha, Shantenu; Pande, Vijay S.; Head-Gordon, Teresa 分享 收藏
分享 收藏
.png){kind=icon}
未登录.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
.png){kind=icon}
