# References

If you use Q2MM in your research, please cite the relevant publications below. Citing these works helps support continued development and gives proper credit to the contributors.

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## Core Method

1. **Norrby, P.-O.** Selectivity in Asymmetric Synthesis from QM-Guided Molecular Mechanics. *J. Mol. Struct. (THEOCHEM)* **2000**, *506*, 9–16. [DOI: 10.1016/S0166-1280(00)00398-5](https://doi.org/10.1016/S0166-1280(00)00398-5)

    Introduces the foundational Q2MM approach — using quantum mechanical reference data to parameterize molecular mechanics force fields for predicting stereoselectivity in asymmetric catalysis.

2. **Hansen, E.; Rosales, A. R.; Tutkowski, B.; Norrby, P.-O.; Wiest, O.** Prediction of Stereochemistry using Q2MM. *Acc. Chem. Res.* **2016**, *49*, 996–1005. [DOI: 10.1021/acs.accounts.6b00037](https://doi.org/10.1021/acs.accounts.6b00037)

    Comprehensive review of Q2MM methodology, covering the theoretical framework, parameter optimization workflow, and successful predictions of stereochemical outcomes in catalytic reactions.

3. **Rosales, A. R.; Quinn, T. R.; Wahlers, J.; Tomberg, A.; Zhang, X.; Helquist, P.; Wiest, O.; Norrby, P.-O.** Application of Q2MM to Predictions in Stereoselective Synthesis. *Chem. Commun.* **2018**, *54*, 8294–8301. [DOI: 10.1039/C8CC03695K](https://doi.org/10.1039/C8CC03695K)

    Demonstrates application of Q2MM to predict stereoselectivity across diverse reaction types, validating the method's generality and predictive power.

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## QFUERZA / Seminario Method

4. **Farrugia, L. M.; Helquist, P.; Norrby, P.-O.; Wiest, O.** Rapid FF Generation via Hessian-Informed Initial Parameters and Automated Refinement. *J. Chem. Theory Comput.* **2026**, *22*, 469–476. [DOI: 10.1021/acs.jctc.4c01372](https://doi.org/10.1021/acs.jctc.4c01372)

    Presents QFUERZA, combining the Seminario method (extracting force constants from QM Hessian eigenvalues) with automated Q2MM refinement for rapid, accurate force field generation.

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## Applications

5. **Rosales, A. R.; Wahlers, J.; Limé, E.; Meadows, R. E.; Leslie, K. W.; Savin, R.; Bell, F.; Hansen, E.; Helquist, P.; Munday, R. H.; Wiest, O.; Norrby, P.-O.** Rapid Virtual Screening of Enantioselective Catalysts using CatVS. *Nat. Catal.* **2019**, *2*, 41–45. [DOI: 10.1038/s41929-018-0193-3](https://doi.org/10.1038/s41929-018-0193-3)

    Introduces CatVS, a virtual screening platform that uses Q2MM-derived transition state force fields to rapidly evaluate catalyst libraries for enantioselectivity.

6. **Burai Patrascu, M.; Pottel, J.; Pinus, S.; Bezanson, M.; Norrby, P.-O.; Moitessier, N.** Virtual Chemist: Prediction of Enantioselectivity. *Nat. Catal.* **2020**, *3*, 574–584. [DOI: 10.1038/s41929-020-0467-0](https://doi.org/10.1038/s41929-020-0467-0)

    Integrates Q2MM with machine learning to predict enantioselectivity for a broader range of reactions and catalyst types.

7. **Rosales, A. R.; Ross, S. P.; Helquist, P.; Norrby, P.-O.; Sigman, M. S.; Wiest, O.** Transition State Force Field for the Asymmetric Redox-Relay Heck Reaction. *J. Am. Chem. Soc.* **2020**, *142*, 9700–9707. [DOI: 10.1021/jacs.0c01979](https://doi.org/10.1021/jacs.0c01979)

    Develops a Q2MM transition state force field for the asymmetric redox-relay Heck reaction, accurately predicting both enantio- and site-selectivity.

8. **Wahlers, J.; Maloney, M.; Salahi, F.; Rosales, A. R.; Helquist, P.; Norrby, P.-O.; Wiest, O.** Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition. *J. Org. Chem.* **2021**, *86*, 5660–5667. [DOI: 10.1021/acs.joc.0c02918](https://doi.org/10.1021/acs.joc.0c02918)

    Applies Q2MM to predict stereoselectivity in palladium-catalyzed conjugate additions, demonstrating transferability to new reaction classes.

9. **Wahlers, J.; Margalef, J.; Hansen, E.; Bayesteh, A.; Helquist, P.; Diéguez, M.; Pàmies, O.; Wiest, O.; Norrby, P.-O.** Proofreading Experimentally Assigned Stereochemistry through Q2MM Predictions. *Nat. Commun.* **2021**, *12*, 6508. [DOI: 10.1038/s41467-021-27065-2](https://doi.org/10.1038/s41467-021-27065-2)

    Uses Q2MM predictions to identify and correct experimentally misassigned stereochemistry, demonstrating the method's value as a validation tool.

10. **Quinn, T. R.; Patel, H. N.; Koh, K. H.; Haines, B. E.; Norrby, P.-O.; Helquist, P.; Wiest, O.** Automated Fitting of Transition State Force Fields for Biomolecular Simulations. *PLOS ONE* **2022**, *17*, e0264960. [DOI: 10.1371/journal.pone.0264960](https://doi.org/10.1371/journal.pone.0264960)

    Extends Q2MM automation for biomolecular systems, enabling transition state force field fitting for enzymatic reactions.

11. **Wahlers, J.; Rosales, A. R.; Berkel, N.; Forbes, A.; Helquist, P.; Norrby, P.-O.; Wiest, O.** MM3* Force Field for Ferrocenyl Ligands. *J. Org. Chem.* **2022**, *87*, 12334–12341. [DOI: 10.1021/acs.joc.2c01396](https://doi.org/10.1021/acs.joc.2c01396)

    Develops specialized MM3* force field parameters for ferrocene-based ligands used in asymmetric catalysis.

12. **Maloney, M. P.; Stenfors, B. A.; Helquist, P.; Norrby, P.-O.; Wiest, O.** Interplay of Computation and Experiment in Enantioselective Catalysis. *ACS Catal.* **2023**, *13*, 14285–14299. [DOI: 10.1021/acscatal.3c03706](https://doi.org/10.1021/acscatal.3c03706)

    Reviews the synergy between computational (Q2MM) and experimental approaches in developing enantioselective catalysts.
