| MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories RT McGibbon, KA Beauchamp, MP Harrigan, C Klein, JM Swails, ... Biophysical Journal 109, 1528-1532, 2015 | 1960 | 2015 |
| OpenMM 4: a reusable, extensible, hardware independent library for high performance molecular simulation P Eastman, MS Friedrichs, JD Chodera, RJ Radmer, CM Bruns, JP Ku, ... Journal of chemical theory and computation 9 (1), 461-469, 2013 | 723 | 2013 |
| Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset MR Shirts, C Klein, JM Swails, J Yin, MK Gilson, DL Mobley, DA Case, ... Journal of computer-aided molecular design 31, 147-161, 2017 | 275 | 2017 |
| A hierarchical, component based approach to screening properties of soft matter C Klein, J Sallai, TJ Jones, CR Iacovella, C McCabe, PT Cummings Foundations of molecular modeling and simulation: Select papers from FOMMS …, 2016 | 51 | 2016 |
| Formalizing atom-typing and the dissemination of force fields with foyer C Klein, AZ Summers, MW Thompson, JB Gilmer, C McCabe, ... Computational Materials Science 167, 215-227, 2019 | 48 | 2019 |
| Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation C Klein, CR Iacovella, C McCabe, PT Cummings Soft Matter 11 (17), 3340-3346, 2015 | 22 | 2015 |
| Perfluoropolyethers: development of an all-atom force field for molecular simulations and validation with new experimental vapor pressures and liquid densities JE Black, GMC Silva, C Klein, CR Iacovella, P Morgado, LFG Martins, ... The Journal of Physical Chemistry B 121 (27), 6588-6600, 2017 | 19 | 2017 |
| Web-and cloud-based software infrastructure for materials design J Sallai, G Varga, S Toth, C Iacovella, C Klein, C McCabe, A Ledeczi, ... Procedia Computer Science 29, 2034-2044, 2014 | 11 | 2014 |
| Idea Paper: Development of a Software Framework for Formalizing Forcefield Atom-Typing for Molecular Simulation CR Iacovella, J Sallai, C Klein, T Ma 4th Workshop on Sustainable Software for Science: Practice and Experiences …, 2016 | 9 | 2016 |
| An allelic-series rare-variant association test for candidate-gene discovery ZR McCaw, C O’Dushlaine, H Somineni, M Bereket, C Klein, T Karaletsos, ... The American Journal of Human Genetics 110 (8), 1330-1342, 2023 | 8 | 2023 |
| Computational Tools RT McGibbon, KA Beauchamp, MP Harrigan, C Klein, JM Swails, ... Biophysical Journal 109, 1528-1532, 2015 | 1 | 2015 |
| KinDEL: DNA-Encoded Library Dataset for Kinase Inhibitors B Chen, T Danel, PJ McEnaney, N Jain, K Novikov, SU Akki, JL Turnbull, ... arXiv preprint arXiv:2410.08938, 2024 | | 2024 |
| EmbedGEM: A framework to evaluate the utility of embeddings for genetic discovery S Mukherjee, ZR McCaw, J Pei, A Merkoulovitch, T Soare, R Tandon, ... Bioinformatics Advances 4 (1), vbae135, 2024 | | 2024 |
| Molecular Simulation and Design Framework (MoSDef) for Transparent, Reproducible, Usable By Others, Extensible Simulations (TRUE) P Cummings, J Gilmer, C Klein, M Thompson, J Sallai, AZ Summers, ... 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems J Gilmer, C Klein, AZ Summers, M Thompson, P Cummings, C McCabe, ... 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Zwitterionic Contribution to the Hydration Lubrication Dynamics of Poly (2-methacryloyloxyethyl phosphorylcholine) J Gilmer, C Klein, WL Roussell, C Iacovella, P Cummings, C McCabe 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems C Iacovella, C Klein, J Gilmer, AZ Summers, JE Black, J Sallai, P Volgyesi, ... 2018 AIChE Annual Meeting, 2018 | | 2018 |
| MoSDeF: Molecular Simulation and Design Framework P Cummings 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems C Klein, AZ Summers, P Cummings, J Sallai, C Iacovella, C McCabe 2017 AIChE Annual Meeting, 2017 | | 2017 |
| Screening Self-Assembled Monolayers for Lubrication Properties: Trends and Pitfalls C Iacovella, C Klein, TJ Jones, C McCabe, P Cummings 2017 AIChE Annual Meeting, 2017 | | 2017 |