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Anthony R. Rosales
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Rapid virtual screening of enantioselective catalysts using CatVS
AR Rosales, J Wahlers, E Limé, RE Meadows, KW Leslie, R Savin, F Bell, ...
Nature Catalysis 2 (1), 41-45, 2019
1062019
Prediction of Stereochemistry using Q2MM
E Hansen, AR Rosales, B Tutkowski, PO Norrby, O Wiest
Accounts of Chemical Research 49 (5), 996-1005, 2016
1012016
Visible-light-activated asymmetric β-C–H functionalization of acceptor-substituted ketones with 1, 2-dicarbonyl compounds
J Ma, AR Rosales, X Huang, K Harms, R Riedel, O Wiest, E Meggers
Journal of the American Chemical Society 139 (48), 17245-17248, 2017
902017
Application of Q2MM to predictions in stereoselective synthesis
AR Rosales, TR Quinn, J Wahlers, A Tomberg, X Zhang, P Helquist, ...
Chemical Communications 54 (60), 8294-8311, 2018
492018
Transition state force field for the asymmetric redox-relay heck reaction
AR Rosales, SP Ross, P Helquist, PO Norrby, MS Sigman, O Wiest
Journal of the American Chemical Society 142 (21), 9700-9707, 2020
262020
Stereoselectivity Predictions for the Pd-Catalyzed 1, 4-Conjugate Addition Using Quantum-Guided Molecular Mechanics
J Wahlers, M Maloney, F Salahi, AR Rosales, P Helquist, PO Norrby, ...
The Journal of organic chemistry 86 (8), 5660-5667, 2021
82021
A Quantum-Guided Molecular Mechanics Force Field for the Ferrocene Scaffold
J Wahlers, AR Rosales, N Berkel, A Forbes, P Helquist, PO Norrby, ...
The Journal of Organic Chemistry 87 (18), 12334-12341, 2022
32022
Development of Force Field Parameters for Predictions in Asymmetric Catalysis and a Foray into Mechanism Elucidation
AR Rosales
University of Notre Dame, 2019
32019
pH dependent inhibition from ammonium ions in the Pseudomonas mevalonii HMG-CoA Reductase crystallization environment
V Purohit, CN Steussy, AR Rosales, CJ Critchelow, T Schmidt, P Helquist, ...
bioRxiv, 2020.06. 03.132290, 2020
12020
pH-dependent reaction triggering in PmHMGR crystals for time-resolved crystallography
V Purohit, CN Steussy, AR Rosales, CJ Critchelow, T Schmidt, P Helquist, ...
Biophysical Journal, 2024
2024
Stereoselectivity Predictions for the Pd-Catalyzed 1, 4-Conjugate Addition Using Q2MM
J Wahlers, M Maloney, F Salahi, A Rosales, P Helquist, PO Norrby, ...
2021
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