Huggins DJ - Search Results

1

Computational Fluorine Scanning Using Free-Energy Perturbation.

Wade AD, Rizzi A, Wang Y, Huggins DJ. Wade AD, et al. Among authors: huggins dj. J Chem Inf Model. 2019 Jun 24;59(6):2776-2784. doi: 10.1021/acs.jcim.9b00228. Epub 2019 May 9. J Chem Inf Model. 2019. PMID: 31046267

2

Estimating Atomic Contributions to Hydration and Binding Using Free Energy Perturbation.

Irwin BWJ, Huggins DJ. Irwin BWJ, et al. Among authors: huggins dj. J Chem Theory Comput. 2018 Jun 12;14(6):3218-3227. doi: 10.1021/acs.jctc.8b00027. Epub 2018 May 8. J Chem Theory Comput. 2018. PMID: 29712434 Free article.

3

Assimilating Radial Distribution Functions To Build Water Models with Improved Structural Properties.

Wade AD, Wang LP, Huggins DJ. Wade AD, et al. Among authors: huggins dj. J Chem Inf Model. 2018 Sep 24;58(9):1766-1778. doi: 10.1021/acs.jcim.8b00166. Epub 2018 Aug 30. J Chem Inf Model. 2018. PMID: 30113842 Free PMC article.

4

Large-Scale Study of Hydration Environments through Hydration Sites.

Irwin BWJ, Vukovic S, Payne MC, Huggins DJ. Irwin BWJ, et al. Among authors: huggins dj. J Phys Chem B. 2019 May 16;123(19):4220-4229. doi: 10.1021/acs.jpcb.9b02490. Epub 2019 May 7. J Phys Chem B. 2019. PMID: 31025866

5

Optimization of Protein-Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method.

Wade AD, Huggins DJ. Wade AD, et al. Among authors: huggins dj. J Chem Theory Comput. 2019 Nov 12;15(11):6504-6512. doi: 10.1021/acs.jctc.9b00976. Epub 2019 Oct 23. J Chem Theory Comput. 2019. PMID: 31584802 Free PMC article.

6

Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method.

Wade AD, Huggins DJ. Wade AD, et al. Among authors: huggins dj. J Chem Inf Model. 2020 Nov 23;60(11):5580-5594. doi: 10.1021/acs.jcim.0c00610. Epub 2020 Sep 1. J Chem Inf Model. 2020. PMID: 32810401 Free article.

7

Comparing the Performance of Different AMBER Protein Forcefields, Partial Charge Assignments, and Water Models for Absolute Binding Free Energy Calculations.

Huggins DJ. Huggins DJ. J Chem Theory Comput. 2022 Apr 12;18(4):2616-2630. doi: 10.1021/acs.jctc.1c01208. Epub 2022 Mar 10. J Chem Theory Comput. 2022. PMID: 35266690

8

Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.

Sun S, Fushimi M, Rossetti T, Kaur N, Ferreira J, Miller M, Quast J, van den Heuvel J, Steegborn C, Levin LR, Buck J, Myers RW, Kargman S, Liverton N, Meinke PT, Huggins DJ. Sun S, et al. Among authors: huggins dj. J Chem Inf Model. 2023 May 8;63(9):2828-2841. doi: 10.1021/acs.jcim.2c01577. Epub 2023 Apr 15. J Chem Inf Model. 2023. PMID: 37060320

9

Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.

Chen W, Cui D, Jerome SV, Michino M, Lenselink EB, Huggins DJ, Beautrait A, Vendome J, Abel R, Friesner RA, Wang L. Chen W, et al. Among authors: huggins dj. J Chem Inf Model. 2023 May 22;63(10):3171-3185. doi: 10.1021/acs.jcim.3c00013. Epub 2023 May 11. J Chem Inf Model. 2023. PMID: 37167486

10

Computational analysis of phosphopeptide binding to the polo-box domain of the mitotic kinase PLK1 using molecular dynamics simulation.

Huggins DJ, McKenzie GJ, Robinson DD, Narváez AJ, Hardwick B, Roberts-Thomson M, Venkitaraman AR, Grant GH, Payne MC. Huggins DJ, et al. PLoS Comput Biol. 2010 Aug 12;6(8):e1000880. doi: 10.1371/journal.pcbi.1000880. PLoS Comput Biol. 2010. PMID: 20711360 Free PMC article.

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