Adrian E. Roitberg - Search Results

Year	Number of Results
2002	2
2005	3
2006	3
2007	2
2008	7
2009	12
2010	3
2011	5
2012	11
2013	14
2014	11
2015	10
2016	3
2017	5
2018	10
2019	7
2020	11
2021	1
2022	5
2023	2
2024	0

1

Transforming Computational Drug Discovery with Machine Learning and AI.

Smith JS, Roitberg AE, Isayev O. Smith JS, et al. Among authors: roitberg ae. ACS Med Chem Lett. 2018 Oct 8;9(11):1065-1069. doi: 10.1021/acsmedchemlett.8b00437. eCollection 2018 Nov 8. ACS Med Chem Lett. 2018. PMID: 30429945 Free PMC article.

2

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

3

Elucidating the Protonation State of the γ-Secretase Catalytic Dyad.

Guzmán-Ocampo DC, Aguayo-Ortiz R, Velasco-Bolom JL, Gupta PL, Roitberg AE, Dominguez L. Guzmán-Ocampo DC, et al. Among authors: roitberg ae. ACS Chem Neurosci. 2023 Jan 18;14(2):261-269. doi: 10.1021/acschemneuro.2c00563. Epub 2022 Dec 23. ACS Chem Neurosci. 2023. PMID: 36562727

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

Trypanosoma cruzi trans-sialidase as a drug target against Chagas disease (American trypanosomiasis).

Miller BR 3rd, Roitberg AE. Miller BR 3rd, et al. Among authors: roitberg ae. Future Med Chem. 2013 Oct;5(15):1889-900. doi: 10.4155/fmc.13.129. Future Med Chem. 2013. PMID: 24144418 Review.

6

Structures of biomolecular ions in the gas phase probed by infrared light sources.

Stedwell CN, Galindo JF, Roitberg AE, Polfer NC. Stedwell CN, et al. Among authors: roitberg ae. Annu Rev Anal Chem (Palo Alto Calif). 2013;6:267-85. doi: 10.1146/annurev-anchem-062012-092700. Epub 2013 Apr 1. Annu Rev Anal Chem (Palo Alto Calif). 2013. PMID: 23560933 Review.

7

Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials.

Hao D, He X, Roitberg AE, Zhang S, Wang J. Hao D, et al. Among authors: roitberg ae. J Chem Theory Comput. 2022 Feb 8;18(2):978-991. doi: 10.1021/acs.jctc.1c01043. Epub 2022 Jan 12. J Chem Theory Comput. 2022. PMID: 35020396

8

Exploring the concerted mechanistic pathway for HIV-1 PR-substrate revealed by umbrella sampling simulation.

Sanusi ZK, Lawal MM, Gupta PL, Govender T, Baijnath S, Naicker T, Maguire GEM, Honarparvar B, Roitberg AE, Kruger HG. Sanusi ZK, et al. Among authors: roitberg ae. J Biomol Struct Dyn. 2022 Mar;40(4):1736-1747. doi: 10.1080/07391102.2020.1832578. Epub 2020 Oct 19. J Biomol Struct Dyn. 2022. PMID: 33073714

9

Folding and Dynamics Are Strongly pH-Dependent in a Psychrophile Frataxin.

González-Lebrero RM, Defelipe L, Modenutti C, Roitberg AE, Batastini NA, Noguera ME, Santos J, Roman EA. González-Lebrero RM, et al. Among authors: roitberg ae. J Phys Chem B. 2019 Sep 12;123(36):7676-7686. doi: 10.1021/acs.jpcb.9b05960. Epub 2019 Aug 27. J Phys Chem B. 2019. PMID: 31407901

10

The any particle molecular orbital/molecular mechanics approach.

Rodas JM, Galindo JF, Roitberg AE, Reyes A. Rodas JM, et al. Among authors: roitberg ae. J Mol Model. 2019 Sep 16;25(10):316. doi: 10.1007/s00894-019-4153-x. J Mol Model. 2019. PMID: 31529219

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