Published March 8, 2022
| Version v1
Poster
Open
Benchmarking QM theory for drug-like molecules to train force fields
Creators
- Behara, Pavan Kumar1
- Jang, Hyesu2
- Horton, Joshua3
- Dotson, David4
- Boothroyd, Simon5
- Cavender, Chapin6
- Gapsys, Vytautas7
- Gokey, Trevor8
- Hahn, David9
- Maat, Jessica8
- Madin, Owen10
- Pulido, Ivan11
- Thompson, Matthew4
- Wagner, Jeffrey4
- Wang, Lily4
- Chodera, John11
- Cole, Daniel3
- Gilson, Michael6
- Shirts, Michael10
- Bayly, Christopher12
- Wang, Lee-Ping2
- Mobley, David1
- 1. Pharmaceutical Sciences, University of California Irvine, Irvine, CA, USA
- 2. Department of Chemistry, University of California Davis, Davis, CA, USA
- 3. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1, 7RU, United Kingdom
- 4. 7Open Force Field Consortium, Open Molecular Software Foundation, Davis, CA, USA
- 5. 6Boothroyd Scientific Consulting Ltd, London, United Kingdom
- 6. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA
- 7. Computational Biomolecular Dynamics Group, Max Planck Institute for Biophysical Chemistry, Göttingen, Germany
- 8. Department of Chemistry, University of California Irvine, Irvine, CA, USA
- 9. Computational Chemistry, Jannsen Research & Development, Turnhoutseweg 30, Beerse B-2340, Belgium
- 10. Chemical & Biological Engineering, University of Colorado Boulder, Boulder, CO, USA
- 11. Computational & Systems Biology, Memorial Sloan Kettering Cancer Center, New York, NY, USA
- 12. OpenEye Scientific Software, Santa Fe, NM, USA
Description
Poster presented at CUP XXI, March 08, 2022 - March 10, 2022, Santa Fe, New Mexico, USA.
Abstract: A wide range of density functional methods and a large number of basis sets are available to derive the electronic structure and properties of molecules. Estimating the accuracy of theory level for desired properties, and choosing a method with a low computational cost, need a comprehensive evaluation of the methods on a test set of representative molecules. This study shows benchmark on torsiondrives of small molecules with respect to CCSD(T)/CBS//MP2/heavy-aug-cc-pvtz level of reference.
Files
CUP_XII_Poster-March_2022.pdf
Files
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