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Page 1
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. 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.
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. 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.
Modeling Fe(II) Complexes Using Neural Networks.
Jin H, Merz KM Jr. Jin H, et al. 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.
Modeling Zinc Complexes Using Neural Networks.
Jin H, Merz KM Jr. Jin H, et al. 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.
Validation of Free Energy Methods in AMBER.
Tsai HC, Tao Y, Lee TS, Merz KM Jr, York DM. Tsai HC, et al. J Chem Inf Model. 2020 Nov 23;60(11):5296-5300. doi: 10.1021/acs.jcim.0c00285. Epub 2020 Jul 6. J Chem Inf Model. 2020. PMID: 32551593 Free PMC article.
19 results