Miller EB - Search Results

1

Structure-Activity Relationship of a Pyrrole Based Series of PfPKG Inhibitors as Anti-Malarials.

Gilleran JA, Ashraf K, Delvillar M, Eck T, Fondekar R, Miller EB, Hutchinson A, Dong A, Seitova A, De Souza ML, Augeri D, Halabelian L, Siekierka J, Rotella DP, Gordon J, Childers WE, Grier MC, Staker BL, Roberge JY, Bhanot P. Gilleran JA, et al. Among authors: miller eb. J Med Chem. 2024 Mar 14;67(5):3467-3503. doi: 10.1021/acs.jmedchem.3c01795. Epub 2024 Feb 19. J Med Chem. 2024. PMID: 38372781

2

Enabling structure-based drug discovery utilizing predicted models.

Miller EB, Hwang H, Shelley M, Placzek A, Rodrigues JPGLM, Suto RK, Wang L, Akinsanya K, Abel R. Miller EB, et al. Cell. 2024 Feb 1;187(3):521-525. doi: 10.1016/j.cell.2023.12.034. Cell. 2024. PMID: 38306979

3

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models.

Xu T, Zhu K, Beautrait A, Vendome J, Borrelli KW, Abel R, Friesner RA, Miller EB. Xu T, et al. Among authors: miller eb. J Chem Theory Comput. 2022 Sep 13;18(9):5710-5724. doi: 10.1021/acs.jctc.2c00371. Epub 2022 Aug 16. J Chem Theory Comput. 2022. PMID: 35972903

4

Prediction of Protein-Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations.

Clark AJ, Tiwary P, Borrelli K, Feng S, Miller EB, Abel R, Friesner RA, Berne BJ. Clark AJ, et al. Among authors: miller eb. J Chem Theory Comput. 2016 Jun 14;12(6):2990-8. doi: 10.1021/acs.jctc.6b00201. Epub 2016 May 13. J Chem Theory Comput. 2016. PMID: 27145262

5

Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation.

Coskun D, Lihan M, Rodrigues JPGLM, Vass M, Robinson D, Friesner RA, Miller EB. Coskun D, et al. Among authors: miller eb. J Chem Theory Comput. 2024 Jan 9;20(1):477-489. doi: 10.1021/acs.jctc.3c00839. Epub 2023 Dec 15. J Chem Theory Comput. 2024. PMID: 38100422

6

Reliable and Accurate Prediction of Single-Residue pK_a Values through Free Energy Perturbation Calculations.

Coskun D, Chen W, Clark AJ, Lu C, Harder ED, Wang L, Friesner RA, Miller EB. Coskun D, et al. Among authors: miller eb. J Chem Theory Comput. 2022 Dec 13;18(12):7193-7204. doi: 10.1021/acs.jctc.2c00954. Epub 2022 Nov 16. J Chem Theory Comput. 2022. PMID: 36384001

7

Prediction of Long Loops with Embedded Secondary Structure using the Protein Local Optimization Program.

Miller EB, Murrett CS, Zhu K, Zhao S, Goldfeld DA, Bylund JH, Friesner RA. Miller EB, et al. J Chem Theory Comput. 2013 Mar 12;9(3):1846-4864. doi: 10.1021/ct301083q. J Chem Theory Comput. 2013. PMID: 23814507 Free PMC article.

8

Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding.

Miller EB, Murphy RB, Sindhikara D, Borrelli KW, Grisewood MJ, Ranalli F, Dixon SL, Jerome S, Boyles NA, Day T, Ghanakota P, Mondal S, Rafi SB, Troast DM, Abel R, Friesner RA. Miller EB, et al. J Chem Theory Comput. 2021 Apr 13;17(4):2630-2639. doi: 10.1021/acs.jctc.1c00136. Epub 2021 Mar 29. J Chem Theory Comput. 2021. PMID: 33779166

9

Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery.

Zhang Y, Vass M, Shi D, Abualrous E, Chambers JM, Chopra N, Higgs C, Kasavajhala K, Li H, Nandekar P, Sato H, Miller EB, Repasky MP, Jerome SV. Zhang Y, et al. Among authors: miller eb. J Chem Inf Model. 2023 Mar 27;63(6):1656-1667. doi: 10.1021/acs.jcim.2c01219. Epub 2023 Mar 10. J Chem Inf Model. 2023. PMID: 36897766

10

Influence of early childhood parental hostility and socioeconomic stress on children's internalizing symptom trajectories from childhood to adolescence.

Williams L, Oro V, Blackwell CK, Liu C, Miller EB, Ganiban J, Neiderhiser JM, DeGarmo DS, Shaw DS, Chen T, Natsuaki MN, Leve LD. Williams L, et al. Among authors: miller eb. Front Psychiatry. 2024 Apr 17;15:1325506. doi: 10.3389/fpsyt.2024.1325506. eCollection 2024. Front Psychiatry. 2024. PMID: 38694000 Free PMC article.

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