Merz KM Jr - Search Results

1

Mg²⁺-Ion Dependence Revealed for a BAHD 13-O-β-Aminoacyltransferase from Taxus Plants.

Al-Hilfi A, Li Z, Merz KM Jr, Walker KD. Al-Hilfi A, et al. Among authors: merz km jr. JACS Au. 2024 Sep 30;4(11):4249-4262. doi: 10.1021/jacsau.4c00577. eCollection 2024 Nov 25. JACS Au. 2024. PMID: 39610752 Free PMC article.

2

Molecular insights into substrate translocation in an elevator-type metal transporter.

Zhang Y, Jafari M, Zhang T, Sui D, Sagresti L, Merz KM Jr, Hu J. Zhang Y, et al. Among authors: merz km jr. Nat Commun. 2024 Nov 8;15(1):9665. doi: 10.1038/s41467-024-54048-w. Nat Commun. 2024. PMID: 39516201 Free PMC article.

3

Eliminating the Deadwood: A Machine Learning Model for CCS Knowledge-Based Conformational Focusing for Lipids.

Keng M, Merz KM Jr. Keng M, et al. Among authors: merz km jr. J Chem Inf Model. 2024 Oct 28;64(20):7864-7872. doi: 10.1021/acs.jcim.4c01051. Epub 2024 Oct 8. J Chem Inf Model. 2024. PMID: 39378407 Free PMC article.

4

Molecular insights into substrate translocation in an elevator-type metal transporter.

Zhang Y, Jafari M, Zhang T, Sui D, Sagresti L, Merz KM Jr, Hu J. Zhang Y, et al. Among authors: merz km jr. bioRxiv [Preprint]. 2024 Sep 19:2024.09.18.613805. doi: 10.1101/2024.09.18.613805. bioRxiv. 2024. Update in: Nat Commun. 2024 Nov 8;15(1):9665. doi: 10.1038/s41467-024-54048-w PMID: 39345646 Free PMC article. Updated. Preprint.

5

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.

6

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.

7

Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials.

Tao Y, Giese TJ, Ekesan Ş, Zeng J, Aradi B, Hourahine B, Aktulga HM, Götz AW, Merz KM Jr, York DM. Tao Y, et al. Among authors: merz km jr. J Chem Phys. 2024 Jun 14;160(22):224104. doi: 10.1063/5.0211276. J Chem Phys. 2024. PMID: 38856060

8

LigandDiff: de Novo Ligand Design for 3D Transition Metal Complexes with Diffusion Models.

Jin H, Merz KM Jr. Jin H, et al. Among authors: merz km jr. J Chem Theory Comput. 2024 May 28;20(10):4377-4384. doi: 10.1021/acs.jctc.4c00232. Epub 2024 May 14. J Chem Theory Comput. 2024. PMID: 38743854 Free PMC article.

9

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.

10

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.

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