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Page 1
Binding of Phosphate Species to Ca2+ and Mg2+ in Aqueous Solution.
Koca Fındık B, Jafari M, Song LF, Li Z, Aviyente V, Merz KM Jr. Koca Fındık B, et al. Among authors: merz km jr. J Chem Theory Comput. 2024 May 8. doi: 10.1021/acs.jctc.4c00218. Online ahead of print. J Chem Theory Comput. 2024. PMID: 38718258
Enhancing Coarse-Grained Models through Machine Learning.
Karmakar T, Soares TA, Merz KM Jr. Karmakar T, et al. Among authors: merz km jr. J Chem Inf Model. 2024 Apr 22;64(8):2931-2932. doi: 10.1021/acs.jcim.4c00537. J Chem Inf Model. 2024. PMID: 38644772 No abstract available.
Modeling Zinc Complexes Using Neural Networks.
Jin H, Merz KM Jr. Jin H, et al. Among authors: merz km jr. J Chem Inf Model. 2024 Apr 22;64(8):3140-3148. doi: 10.1021/acs.jcim.4c00095. Epub 2024 Apr 8. J Chem Inf Model. 2024. PMID: 38587510 Free PMC article.
Modeling Fe(II) Complexes Using Neural Networks.
Jin H, Merz KM Jr. Jin H, et al. Among authors: merz km jr. J Chem Theory Comput. 2024 Mar 26;20(6):2551-2558. doi: 10.1021/acs.jctc.4c00063. Epub 2024 Mar 5. J Chem Theory Comput. 2024. PMID: 38439716 Free PMC article.
Thermodynamics of Metal-Acetate Interactions.
Jafari M, Li Z, Song LF, Sagresti L, Brancato G, Merz KM Jr. Jafari M, et al. Among authors: merz km jr. J Phys Chem B. 2024 Jan 25;128(3):684-697. doi: 10.1021/acs.jpcb.3c06567. Epub 2024 Jan 16. J Phys Chem B. 2024. PMID: 38226860
Molecular Gas-Phase Conformational Ensembles.
Das S, Merz KM Jr. Das S, et al. Among authors: merz km jr. J Chem Inf Model. 2024 Feb 12;64(3):749-760. doi: 10.1021/acs.jcim.3c01309. Epub 2024 Jan 11. J Chem Inf Model. 2024. PMID: 38206321
AmberTools.
Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cruzeiro VWD, Forouzesh N, Giese TJ, Götz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O'Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahnamoun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE 3rd, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM Jr. Case DA, et al. Among authors: merz km jr. J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8. J Chem Inf Model. 2023. PMID: 37805934 Free PMC article.
Getting zinc into and out of cells.
Sharma G, Jafari M, Merz KM Jr. Sharma G, et al. Among authors: merz km jr. Methods Enzymol. 2023;687:263-278. doi: 10.1016/bs.mie.2023.05.003. Epub 2023 May 27. Methods Enzymol. 2023. PMID: 37666635
298 results