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Partial to Total Generation of 3D Transition-Metal Complexes.
Jin H, Merz KM Jr. Jin H, et al. Among authors: merz km jr. J Chem Theory Comput. 2024 Sep 9;20(18):8367-77. doi: 10.1021/acs.jctc.4c00775. Online ahead of print. J Chem Theory Comput. 2024. PMID: 39251343 Free PMC article.
Simulating Metal-Imidazole Complexes.
Li Z, Bhowmik S, Sagresti L, Brancato G, Smith M, Benson DE, Li P, Merz KM Jr. Li Z, et al. Among authors: merz km jr. J Chem Theory Comput. 2024 Aug 13;20(15):6706-6716. doi: 10.1021/acs.jctc.4c00581. Epub 2024 Jul 31. J Chem Theory Comput. 2024. PMID: 39081207 Free PMC article.
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 28;20(10):4298-4307. doi: 10.1021/acs.jctc.4c00218. Epub 2024 May 8. J Chem Theory Comput. 2024. PMID: 38718258 Free PMC article.
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.
305 results