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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.
Hwang W, Austin SL, Blondel A, Boittier ED, Boresch S, Buck M, Buckner J, Caflisch A, Chang HT, Cheng X, Choi YK, Chu JW, Crowley MF, Cui Q, Damjanovic A, Deng Y, Devereux M, Ding X, Feig MF, Gao J, Glowacki DR, Gonzales JE 2nd, Hamaneh MB, Harder ED, Hayes RL, Huang J, Huang Y, Hudson PS, Im W, Islam SM, Jiang W, Jones MR, Käser S, Kearns FL, Kern NR, Klauda JB, Lazaridis T, Lee J, Lemkul JA, Liu X, Luo Y, MacKerell AD Jr, Major DT, Meuwly M, Nam K, Nilsson L, Ovchinnikov V, Paci E, Park S, Pastor RW, Pittman AR, Post CB, Prasad S, Pu J, Qi Y, Rathinavelan T, Roe DR, Roux B, Rowley CN, Shen J, Simmonett AC, Sodt AJ, Töpfer K, Upadhyay M, van der Vaart A, Vazquez-Salazar LI, Venable RM, Warrensford LC, Woodcock HL, Wu Y, Brooks CL 3rd, Brooks BR, Karplus M. Hwang W, et al. Among authors: devereux m. J Phys Chem B. 2024 Sep 20. doi: 10.1021/acs.jpcb.4c04100. Online ahead of print. J Phys Chem B. 2024. PMID: 39303207
Structural and solution speciation studies on selected [Cu(NN)(OO)] complexes and an investigation of their biomimetic activity, ROS generation and their cytotoxicity in normoxic, hypoxic and anoxic environments in MCF-7 breast cancer-derived cells.
Jenkins H, MacLean L, McClean S, Cooke G, Devereux M, Howe O, Pereira MD, May NV, Enyedy ÉA, Creaven BS. Jenkins H, et al. Among authors: devereux m. J Inorg Biochem. 2023 Dec;249:112383. doi: 10.1016/j.jinorgbio.2023.112383. Epub 2023 Sep 22. J Inorg Biochem. 2023. PMID: 37804698 Free article.
Silver(I) and Copper(II) 1,10-Phenanthroline-5,6-dione Complexes as Promising Antivirulence Strategy against Leishmania: Focus on Gp63 (Leishmanolysin).
Oliveira SSC, Correia CA, Santos VS, da Cunha EFF, de Castro AA, Ramalho TC, Devereux M, McCann M, Branquinha MH, Santos ALS. Oliveira SSC, et al. Among authors: devereux m. Trop Med Infect Dis. 2023 Jun 30;8(7):348. doi: 10.3390/tropicalmed8070348. Trop Med Infect Dis. 2023. PMID: 37505644 Free PMC article.
Synthesis, characterisation, and solution behaviour of Ag(I) bis(phenanthroline-oxazine) complexes and the evaluation of their biological activity against the pathogenic yeast Candida albicans.
Evans C, Ahmed M, Beirne DF, McCann M, Kavanagh K, Devereux M, Rooney D, Heaney F. Evans C, et al. Among authors: devereux m. Biometals. 2023 Dec;36(6):1241-1256. doi: 10.1007/s10534-023-00513-w. Epub 2023 Jun 28. Biometals. 2023. PMID: 37378710 Free PMC article.
125 results