MDAnalysis: a Python package for the rapid analysis of molecular dynamics simulations RJ Gowers, M Linke, J Barnoud, TJE Reddy, MN Melo, SL Seyler, ... Los Alamos National lab.(LANL), Los Alamos, NM (United States), 2019 | 1099 | 2019 |
A two-domain elevator mechanism for sodium/proton antiport C Lee, HJ Kang, C Von Ballmoos, S Newstead, P Uzdavinys, DL Dotson, ... Nature 501 (7468), 573-577, 2013 | 255 | 2013 |
SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids J Jansen, KC Reimer, JS Nagai, FS Varghese, GJ Overheul, M de Beer, ... Cell Stem Cell 29 (2), 217-231. e8, 2022 | 169 | 2022 |
Mechanism of pH-dependent activation of the sodium-proton antiporter NhaA Y Huang, W Chen, DL Dotson, O Beckstein, J Shen Nature communications 7 (1), 12940, 2016 | 97 | 2016 |
Crystal structure of the sodium–proton antiporter NhaA dimer and new mechanistic insights C Lee, S Yashiro, DL Dotson, P Uzdavinys, S Iwata, MSP Sansom, ... Journal of General Physiology 144 (6), 529-544, 2014 | 96 | 2014 |
Crystal structures reveal the molecular basis of ion translocation in sodium/proton antiporters M Coincon, P Uzdavinys, E Nji, DL Dotson, I Winkelmann, ... Nature structural & molecular biology 23 (3), 248-255, 2016 | 89 | 2016 |
Proceedings of the 15th python in science conference RJ Gowers, M Linke, J Barnoud, TJE Reddy, MN Melo, SL Seyler, ... Austin, TX, 2016 | 56 | 2016 |
Spice, a dataset of drug-like molecules and peptides for training machine learning potentials P Eastman, PK Behara, DL Dotson, R Galvelis, JE Herr, JT Horton, Y Mao, ... Scientific Data 10 (1), 11, 2023 | 41 | 2023 |
Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field S Boothroyd, PK Behara, OC Madin, DF Hahn, H Jang, V Gapsys, ... Journal of chemical theory and computation 19 (11), 3251-3275, 2023 | 38 | 2023 |
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 |
Quantum chemistry common driver and databases (QCDB) and quantum chemistry engine (QCEngine): Automation and interoperability among computational chemistry programs DGA Smith, AT Lolinco, ZL Glick, J Lee, A Alenaizan, TA Barnes, ... The Journal of chemical physics 155 (20), 2021 | 26 | 2021 |
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 | 21 | 2023 |
MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations, 2016 RJ Gowers, M Linke, J Barnoud, T Reddy, M Melo, S Seyler, J Domański, ... Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 2020 | 20 | 2020 |
Open force field BespokeFit: automating bespoke torsion parametrization at scale JT Horton, S Boothroyd, J Wagner, JA Mitchell, T Gokey, DL Dotson, ... Journal of chemical information and modeling 62 (22), 5622-5633, 2022 | 17 | 2022 |
MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations. Austin, Texas; 2016 R Gowers, M Linke, J Barnoud, T Reddy, M Melo, S Seyler, J Domański, ... There is no corresponding record for this reference, 98-105, 0 | 11 | |
datreant: persistent, Pythonic trees for heterogeneous data. DL Dotson, SL Seyler, M Linke, RJ Gowers, O Beckstein SciPy, 51-56, 2016 | 10 | 2016 |
Collaborative assessment of molecular geometries and energies from the Open Force Field L D’Amore, DF Hahn, DL Dotson, JT Horton, J Anwar, I Craig, T Fox, ... Journal of chemical information and modeling 62 (23), 6094-6104, 2022 | 8 | 2022 |
The climber-tether interface of the space elevator DH Wright, L Bartoszek, AJ Burke, D Dotson, H El Chab, J Knapman, ... ISEC Study Report, www. lulu. com, 2023 | 4 | 2023 |
Tuning Potential Functions to Host–Guest Binding Data J Setiadi, S Boothroyd, DR Slochower, DL Dotson, MW Thompson, ... Journal of Chemical Theory and Computation 20 (1), 239-252, 2023 | 2 | 2023 |
Climate action and growing electricity demand: Meeting both challenges in the 21st century with space-based solar power delivered by space elevator DL Dotson, J Eddy, P Swan Acta Astronautica 198, 761-766, 2022 | 2 | 2022 |