289 citations
- Cornell UniversityUS7 papers
- Memorial Sloan Kettering Cancer CenterUS6 papers
- Asahi Kasei (Japan)JP3 papers
- University of Colorado BoulderUS3 papers
- New York UniversityUS2 papers
- Open Geospatial ConsortiumUS2 papers
- University of California, IrvineUS2 papers
- Weill Cornell MedicineUS2 papers
- Asahi Kasei Therapeutics Corporation (Japan)JP1 paper
- City College of New YorkUS1 paper
- City University of New YorkUS1 paper
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Showing 2020Show all
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physics.comp-ph2020★ 102 cited
End-to-End Differentiable Molecular Mechanics Force Field Construction
Yuanqing Wang, Josh Fass, Benjamin Kaminow +6
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of appli…
q-bio.BM2020★ 289 cited
Best Practices for Alchemical Free Energy Calculations
Antonia S. J. S. Mey, Bryce Allen, Hannah E. Bruce Macdonald +11
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark…