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The mechanism of covalent inhibition of LAR phosphatase by illudalic acid.
Hansen DT, Rueb NJ, Levinzon ND, Cheatham TE 3rd, Gaston R Jr, Tanvir Ahmed K, Osburn-Staker S, Cox JE, Dudley GB, Barrios AM. Hansen DT, et al. Among authors: cheatham te 3rd. Bioorg Med Chem Lett. 2024 May 15;104:129740. doi: 10.1016/j.bmcl.2024.129740. Epub 2024 Apr 9. Bioorg Med Chem Lett. 2024. PMID: 38599294
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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: cheatham te 3rd. 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.
Structures and Dynamics of DNA Mini-Dumbbells Are Force Field Dependent.
Winkler L, Galindo-Murillo R, Cheatham TE 3rd. Winkler L, et al. Among authors: cheatham te 3rd. J Chem Theory Comput. 2023 Apr 25;19(8):2198-2212. doi: 10.1021/acs.jctc.3c00130. Epub 2023 Mar 28. J Chem Theory Comput. 2023. PMID: 36976268 Free PMC article.
Systematic Investigation of Tether Length and Phosphorus Configuration in Backbone Constrained Macrocyclic Nucleic Acids to Modulate Binding Kinetics for RNA.
Rajasekaran T, Freestone GC, Galindo-Murillo R, Lugato B, Gaus H, Migawa MT, Swayze EE, Cheatham TE 3rd, Seth PP, Hanessian S. Rajasekaran T, et al. Among authors: cheatham te 3rd. J Org Chem. 2023 Mar 17;88(6):3599-3614. doi: 10.1021/acs.joc.2c02796. Epub 2023 Mar 1. J Org Chem. 2023. PMID: 36857642
115 results