Roitberg AE - Search Results

1

Selective ring-rearrangement or ring-closing metathesis of bicyclo[3.2.1]octenes.

Semenova E , Lahtigui O , Scott SK , Albritton M , Abboud KA , Ghiviriga I , Roitberg AE , Grenning AJ . Semenova E , et al. Among authors: roitberg ae. Chem Commun (Camb). 2020 Oct 11;56(79):11779-11782. doi: 10.1039/d0cc04624h. Epub 2020 Sep 17. Chem Commun (Camb). 2020. PMID: 32940291

2

Axially Chiral Cannabinols: A New Platform for Cannabinoid-Inspired Drug Discovery.

Navaratne PV, Wilkerson JL, Ranasinghe KD, Semenova E, Felix JS, Ghiviriga I, Roitberg A, McMahon LR, Grenning AJ. Navaratne PV, et al. ChemMedChem. 2020 May 6;15(9):728-732. doi: 10.1002/cmdc.202000025. Epub 2020 Mar 16. ChemMedChem. 2020. PMID: 32061146 Free PMC article.

3

Construction of vicinal 4°/3°-carbons via reductive Cope rearrangement.

Sobie KM, Albritton M, Yang Y, Alves MM, Roitberg A, Grenning AJ. Sobie KM, et al. Chem Sci. 2022 Jan 21;13(7):1951-1956. doi: 10.1039/d1sc06307c. eCollection 2022 Feb 16. Chem Sci. 2022. PMID: 35308853 Free PMC article.

4

Anticancer Agents Derived from Cyclic Thiosulfonates: Structure-Reactivity and Structure-Activity Relationships.

Ghilardi AF, Yaaghubi E, Ferreira RB, Law ME, Yang Y, Davis BJ, Schilson CM, Ghiviriga I, Roitberg AE, Law BK, Castellano RK. Ghilardi AF, et al. Among authors: roitberg ae. ChemMedChem. 2022 Jul 19;17(14):e202200165. doi: 10.1002/cmdc.202200165. Epub 2022 May 23. ChemMedChem. 2022. PMID: 35491396 Free PMC article.

5

Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces.

De S, Tomiczek BM, Yang Y, Ko K, Ghiviriga I, Roitberg A, Grenning AJ. De S, et al. Org Lett. 2022 May 27;24(20):3726-3730. doi: 10.1021/acs.orglett.2c01381. Epub 2022 May 16. Org Lett. 2022. PMID: 35576941 Free PMC article.

6

Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity.

Kearney SE, Gangano AJ, Barrus DG, Rehrauer KJ, Reid TR, Navaratne PV, Tracy EK, Roitberg A, Ghiviriga I, Cunningham CW, Gamage T, Grenning AJ. Kearney SE, et al. J Am Chem Soc. 2023 Jun 28;145(25):13581-13591. doi: 10.1021/jacs.3c00129. Epub 2023 Jun 14. J Am Chem Soc. 2023. PMID: 37314891 Free PMC article.

7

Oxygen diffusion pathways in a cofactor-independent dioxygenase.

Di Russo NV, Condurso HL, Li K, Bruner SD, Roitberg AE. Di Russo NV, et al. Among authors: roitberg ae. Chem Sci. 2015 Nov 1;6(11):6341-6348. doi: 10.1039/C5SC01638J. Epub 2015 Jul 23. Chem Sci. 2015. PMID: 26508997 Free PMC article.

8

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost.

Smith JS, Isayev O, Roitberg AE. Smith JS, et al. Among authors: roitberg ae. Chem Sci. 2017 Apr 1;8(4):3192-3203. doi: 10.1039/c6sc05720a. Epub 2017 Feb 8. Chem Sci. 2017. PMID: 28507695 Free PMC article.

9

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning.

Smith JS, Nebgen BT, Zubatyuk R, Lubbers N, Devereux C, Barros K, Tretiak S, Isayev O, Roitberg AE. Smith JS, et al. Among authors: roitberg ae. Nat Commun. 2019 Jul 1;10(1):2903. doi: 10.1038/s41467-019-10827-4. Nat Commun. 2019. PMID: 31263102 Free PMC article.

10

Exchange frequency in replica exchange molecular dynamics.

Sindhikara D, Meng Y, Roitberg AE. Sindhikara D, et al. Among authors: roitberg ae. J Chem Phys. 2008 Jan 14;128(2):024103. doi: 10.1063/1.2816560. J Chem Phys. 2008. PMID: 18205439

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