Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors COVID Moonshot Consortium, H Achdout, A Aimon, DS Alonzi, R Arbon, ...
BioRxiv, 2020.10. 29.339317, 2020
36 2020 Transition from collectivity to single-particle degrees of freedom from magnetic moment measurements on and GJ Kumbartzki, N Benczer-Koller, S Burcher, A Ratkiewicz, SL Rice, ...
Physical Review C 89 (6), 064305, 2014
29 2014 Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ...
Science 382 (6671), eabo7201, 2023
25 2023 Routine million-particle simulations of epoxy curing with dissipative particle dynamics S Thomas, M Alberts, MM Henry, CE Estridge, E Jankowski
Journal of Theoretical and Computational Chemistry 17 (03), 1840005, 2018
16 2018 Simplified models for accelerated structural prediction of conjugated semiconducting polymers MM Henry, ML Jones, SD Oosterhout, WA Braunecker, TW Kemper, ...
The Journal of Physical Chemistry C 121 (47), 26528-26538, 2017
15 2017 Openmm 8: Molecular dynamics simulation with machine learning potentials P Eastman, R Galvelis, RP Peláez, CRA Abreu, SE Farr, E Gallicchio, ...
The Journal of Physical Chemistry B 128 (1), 109-116, 2023
13 2023 Optimization and validation of efficient models for predicting polythiophene self-assembly ED Miller, ML Jones, MM Henry, P Chery, K Miller, E Jankowski
Polymers 10 (12), 1305, 2018
12 2018 Perspective on coarse-graining, cognitive load, and materials simulation E Jankowski, N Ellyson, JW Fothergill, MM Henry, MH Leibowitz, ...
Computational Materials Science 171, 109129, 2020
9 2020 Glotzerlab/signac CS Adorf, V Ramasubramani, BD Dice, MM Henry, PM Dodd, SC Glotzer
Zenodo, Dataset https://doi. org/https://doi. org/10.5281/zenodo2581327, 2019
9 2019 Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein: protein complex I Zhang, DA Rufa, I Pulido, MM Henry, LE Rosen, K Hauser, S Singh, ...
Journal of Chemical Theory and Computation 19 (15), 4863-4882, 2023
8 2023 glotzerlab/signac, 2019 CS Adorf, V Ramasubramani, BD Dice, MM Henry, PM Dodd, SC Glotzer
7 Incidence and predictive factors for additional opioid prescription after endoscopic skull base surgery SA Shen, A Jafari, JR Qualliotine, AS DeConde
Journal of Neurological Surgery Part B: Skull Base 81 (03), 301-307, 2020
6 2020 Self-assembly of ge and gaas quantum dots under tensile strain on InAlAs (111) A KE Sautter, CF Schuck, JC Smith, KD Vallejo, TA Garrett, J Soares, ...
Crystal Growth & Design 21 (3), 1674-1682, 2021
4 2021 General-purpose coarse-grained toughened thermoset model for 44DDS/DGEBA/PES MM Henry, S Thomas, M Alberts, CE Estridge, B Farmer, O McNair, ...
Polymers 12 (11), 2547, 2020
3 2020 Signac: Data Management and Workflows for Computational Researchers B Dice, B Butler, V Ramasubramani, A Travitz, M Henry, H Ojha, K Wang, ...
Proceedings of the Python in Science Conference, 2021
2 2021 Application of artificial neural networks to identify equilibration in computer simulations MH Leibowitz, ED Miller, MM Henry, E Jankowski
Journal of Physics: Conference Series 921 (1), 012013, 2017
2 2017 Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein: Protein Complex I Zhang, DA Rufa, I Pulido, MM Henry, LE Rosen, K Hauser, S Singh, ...
Journal of chemical theory and computation 20 (2), 990-991, 2024
1 2024 Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ...
Journal of Chemical Theory and Computation, 2024
2024 Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ...
2023 Screening of Organic Photovoltaic Morphologies Enabled By Mosdef Tools, Continuous Integration, and Test-Driven Development. J Fothergill, C Jones, M Jones, M Henry, J Gilmer, RS DeFever, E Maginn, ...
2021 AIChE Annual Meeting, 2021
2021