Articles with public access mandates - Heng MaLearn more
Not available anywhere: 2
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
Mandates: US National Science Foundation
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
Mandates: National Natural Science Foundation of China
Available somewhere: 23
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
Mandates: US National Science Foundation, US Department of Energy, US National …
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
Mandates: US National Science Foundation, National Natural Science Foundation of China
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
Mandates: US Department of Energy
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
Mandates: US National Science Foundation, US Department of Energy
# 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
Mandates: US National Science Foundation, US Department of Energy, US National …
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
Mandates: US Department of Energy, US National Institutes of Health
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
Mandates: US National Science Foundation
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
Mandates: US National Science Foundation, US Department of Energy
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
Mandates: US Department of Energy, US National Institutes of Health
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
Mandates: US Department of Energy, US National Institutes of Health, UK Medical …
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
Mandates: US Department of Energy, US National Institutes of Health, UK Medical …
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
Mandates: US Department of Energy
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
Mandates: US Department of Energy, UK Medical Research Council, European Commission
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
Mandates: US Department of Energy
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
Mandates: US Department of Energy
iBET: Immersive visualization of biological electron-transfer dynamics
CM Nakano, E Moen, HS Byun, H Ma, B Newman, A McDowell, T Wei, ...
Journal of Molecular Graphics and Modelling 65, 94-99, 2016
Mandates: US Department of Energy
Understanding the interfacial behavior of lysozyme on Au (111) surfaces with multiscale simulations
M Samieegohar, H Ma, F Sha, MS Jahan Sajib, GI Guerrero-García, T Wei
Applied Physics Letters 110 (7), 2017
Mandates: US National Science Foundation
Intelligent resolution: Integrating cryo-em with ai-driven multi-resolution simulations to observe the sars-cov-2 replication-transcription machinery in action
A Trifan, D Gorgun, Z Li, A Brace, M Zvyagin, H Ma, A Clyde, D Clark, ...
bioRxiv, 2021.10. 09.463779, 2021
Mandates: US Department of Energy, US National Institutes of Health
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