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Primer for Designing Main Protease (Mpro) Inhibitors of SARS-CoV-2.
Thakur A, Sharma G, Badavath VN, Jayaprakash V, Merz KM Jr, Blum G, Acevedo O. Thakur A, et al. Among authors: merz km jr. J Phys Chem Lett. 2022 Jun 21;13(25):5776-5786. doi: 10.1021/acs.jpclett.2c01193. Online ahead of print. J Phys Chem Lett. 2022. PMID: 35726889 Free PMC article.
A Polarizable Cationic Dummy Metal Ion Model.
Rahnamoun A, O'Hearn KA, Kaymak MC, Li Z, Merz KM Jr, Aktulga HM. Rahnamoun A, et al. Among authors: merz km jr. J Phys Chem Lett. 2022 Jun 8:5334-5340. doi: 10.1021/acs.jpclett.2c01279. Online ahead of print. J Phys Chem Lett. 2022. PMID: 35675715
Systematic Evaluation of Ion Diffusion and Water Exchange.
Li Z, Merz KM Jr. Li Z, et al. Among authors: merz km jr. J Chem Theory Comput. 2022 May 10;18(5):3017-3026. doi: 10.1021/acs.jctc.1c01189. Epub 2022 Apr 14. J Chem Theory Comput. 2022. PMID: 35420428 Free PMC article.
In Silico Collision Cross Section Calculations to Aid Metabolite Annotation.
Das S, Tanemura KA, Dinpazhoh L, Keng M, Schumm C, Leahy L, Asef CK, Rainey M, Edison AS, Fernández FM, Merz KM Jr. Das S, et al. Among authors: merz km jr. J Am Soc Mass Spectrom. 2022 May 4;33(5):750-759. doi: 10.1021/jasms.1c00315. Epub 2022 Apr 4. J Am Soc Mass Spectrom. 2022. PMID: 35378036
Quantum Chemistry Calculations for Metabolomics.
Borges RM, Colby SM, Das S, Edison AS, Fiehn O, Kind T, Lee J, Merrill AT, Merz KM Jr, Metz TO, Nunez JR, Tantillo DJ, Wang LP, Wang S, Renslow RS. Borges RM, et al. Among authors: merz km jr. Chem Rev. 2021 May 26;121(10):5633-5670. doi: 10.1021/acs.chemrev.0c00901. Epub 2021 May 12. Chem Rev. 2021. PMID: 33979149 Free PMC article. Review.
280 results