| AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics L Casalino, AC Dommer, Z Gaieb, EP Barros, T Sztain, SH Ahn, A Trifan, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 156 | 2021 |
| Aromatic polyamide reverse-osmosis membrane: an atomistic molecular dynamics simulation T Wei, L Zhang, H Zhao, H Ma, MSJ Sajib, H Jiang, S Murad The Journal of Physical Chemistry B 120 (39), 10311-10318, 2016 | 100 | 2016 |
| High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor A Clyde, S Galanie, DW Kneller, H Ma, Y Babuji, B Blaiszik, A Brace, ... Journal of chemical information and modeling 62 (1), 116-128, 2021 | 89 | 2021 |
| Deepdrivemd: Deep-learning driven adaptive molecular simulations for protein folding H Lee, M Turilli, S Jha, D Bhowmik, H Ma, A Ramanathan 2019 IEEE/ACM Third Workshop on Deep Learning on Supercomputers (DLS), 12-19, 2019 | 71 | 2019 |
| # COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol A Dommer, L Casalino, F Kearns, M Rosenfeld, N Wauer, SH Ahn, ... The international journal of high performance computing applications 37 (1 …, 2023 | 65 | 2023 |
| GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics M Zvyagin, A Brace, K Hippe, Y Deng, B Zhang, CO Bohorquez, A Clyde, ... The International Journal of High Performance Computing Applications 37 (6 …, 2023 | 51 | 2023 |
| Structural, electronic, and electrostatic determinants for inhibitor binding to subsites S1 and S2 in SARS-CoV-2 main protease DW Kneller, H Li, S Galanie, G Phillips, A Labbé, KL Weiss, Q Zhang, ... Journal of medicinal chemistry 64 (23), 17366-17383, 2021 | 44 | 2021 |
| Protein–ligand interaction detection with a novel method of transient induced molecular electronic spectroscopy (TIMES): experimental and theoretical studies T Zhang, T Wei, Y Han, H Ma, M Samieegohar, PW Chen, I Lian, YH Lo ACS central science 2 (11), 834-842, 2016 | 41 | 2016 |
| Artificial intelligence techniques for integrative structural biology of intrinsically disordered proteins A Ramanathan, H Ma, A Parvatikar, SC Chennubhotla Current Opinion in Structural Biology 66, 216-224, 2021 | 37 | 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 AP Bhati, S Wan, D Alfè, AR Clyde, M Bode, L Tan, M Titov, A Merzky, ... Interface focus 11 (6), 20210018, 2021 | 36 | 2021 |
| Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites E Cho, M Rosa, R Anjum, S Mehmood, M Soban, M Mujtaba, K Bux, ... Journal of Chemical Information and Modeling 61 (6), 3058-3073, 2021 | 35 | 2021 |
| Impeccable: Integrated modeling pipeline for covid cure by assessing better leads AA Saadi, D Alfe, Y Babuji, A Bhati, B Blaiszik, A Brace, T Brettin, K Chard, ... Proceedings of the 50th International Conference on Parallel Processing, 1-12, 2021 | 34 | 2021 |
| Self-assembled monolayers of an azobenzene derivative on silica and their interactions with lysozyme T Wei, MSJ Sajib, M Samieegohar, H Ma, K Shing Langmuir 31 (50), 13543-13552, 2015 | 34 | 2015 |
| Study of lysozyme mobility and binding free energy during adsorption on a graphene surface CM Nakano, H Ma, T Wei Applied Physics Letters 106 (15), 2015 | 33 | 2015 |
| Decaheme cytochrome MtrF adsorption and electron transfer on gold surface T Wei, H Ma, A Nakano The Journal of Physical Chemistry Letters 7 (5), 929-936, 2016 | 26 | 2016 |
| Scalable HPC & AI infrastructure for COVID-19 therapeutics H Lee, A Merzky, L Tan, M Titov, M Turilli, D Alfe, A Bhati, A Brace, ... Proceedings of the Platform for Advanced Scientific Computing Conference, 1-13, 2021 | 22 | 2021 |
| Structures, dynamics, and water permeation free energy across bilayers of lipid a and its analog studied with molecular dynamics simulation T Wei, T Huang, B Qiao, M Zhang, H Ma, L Zhang The Journal of Physical Chemistry B 118 (46), 13202-13209, 2014 | 22 | 2014 |
| A framework for stochastic simulations and visualization of biological electron-transfer dynamics CM Nakano, HS Byun, H Ma, T Wei, MY El-Naggar Computer Physics Communications 193, 1-9, 2015 | 19 | 2015 |
| Synthesis, crystal structures and luminescent properties of tetranuclear Zn molecular clusters with aroylhydrazone ligand B Tang, H Ma, G Li, Y Wang, G Anwar, R Shi, H Li CrystEngComm 15 (40), 8069-8073, 2013 | 19 | 2013 |
| Coupling streaming ai and hpc ensembles to achieve 100–1000× faster biomolecular simulations A Brace, I Yakushin, H Ma, A Trifan, T Munson, I Foster, A Ramanathan, ... 2022 IEEE International Parallel and Distributed Processing Symposium (IPDPS …, 2022 | 14 | 2022 |
Arvind RamanathanArgonne National Laboratory在 anl.gov 的电子邮件经过验证
