Mahmoud AH - Search Results

1

Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen.

Bartolowits MD, Gast JM, Hasler AJ, Cirrincione AM, O'Connor RJ, Mahmoud AH, Lill MA, Davisson VJ. Bartolowits MD, et al. Among authors: mahmoud ah. ACS Omega. 2019 Sep 6;4(12):15181-15196. doi: 10.1021/acsomega.9b02079. eCollection 2019 Sep 17. ACS Omega. 2019. PMID: 31552364 Free PMC article.

2

Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites.

Masters MR, Mahmoud AH, Yang Y, Lill MA. Masters MR, et al. Among authors: mahmoud ah. J Chem Inf Model. 2018 Nov 26;58(11):2183-2188. doi: 10.1021/acs.jcim.8b00544. Epub 2018 Oct 24. J Chem Inf Model. 2018. PMID: 30289252

3

Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations.

Yang Y, Mahmoud AH, Lill MA. Yang Y, et al. Among authors: mahmoud ah. J Chem Inf Model. 2019 Jan 28;59(1):38-42. doi: 10.1021/acs.jcim.8b00806. Epub 2018 Dec 20. J Chem Inf Model. 2019. PMID: 30525593

4

Rubiscolins are naturally occurring G protein-biased delta opioid receptor peptides.

Cassell RJ, Mores KL, Zerfas BL, Mahmoud AH, Lill MA, Trader DJ, van Rijn RM. Cassell RJ, et al. Among authors: mahmoud ah. Eur Neuropsychopharmacol. 2019 Mar;29(3):450-456. doi: 10.1016/j.euroneuro.2018.12.013. Epub 2018 Dec 24. Eur Neuropsychopharmacol. 2019. PMID: 30591345 Free PMC article.

5

Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics.

Mahmoud AH, Yang Y, Lill MA. Mahmoud AH, et al. J Chem Theory Comput. 2019 May 14;15(5):3272-3287. doi: 10.1021/acs.jctc.8b00940. Epub 2019 Apr 15. J Chem Theory Comput. 2019. PMID: 30933496

6

Accurate Sampling of Macromolecular Conformations Using Adaptive Deep Learning and Coarse-Grained Representation.

Mahmoud AH, Masters M, Lee SJ, Lill MA. Mahmoud AH, et al. J Chem Inf Model. 2022 Apr 11;62(7):1602-1617. doi: 10.1021/acs.jcim.1c01438. Epub 2022 Mar 30. J Chem Inf Model. 2022. PMID: 35352898

7

Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning.

Mahmoud AH, Masters MR, Yang Y, Lill MA. Mahmoud AH, et al. Commun Chem. 2020 Feb 11;3(1):19. doi: 10.1038/s42004-020-0261-x. Commun Chem. 2020. PMID: 36703428 Free PMC article.

8

Instantaneous generation of protein hydration properties from static structures.

Ghanbarpour A, Mahmoud AH, Lill MA. Ghanbarpour A, et al. Among authors: mahmoud ah. Commun Chem. 2020 Dec 11;3(1):188. doi: 10.1038/s42004-020-00435-5. Commun Chem. 2020. PMID: 36703451 Free PMC article.

9

Efficient virtual high-content screening using a distance-aware transformer model.

Sellner MS, Mahmoud AH, Lill MA. Sellner MS, et al. Among authors: mahmoud ah. J Cheminform. 2023 Feb 8;15(1):18. doi: 10.1186/s13321-023-00686-z. J Cheminform. 2023. PMID: 36755346 Free PMC article.

10

Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility.

Masters MR, Mahmoud AH, Wei Y, Lill MA. Masters MR, et al. Among authors: mahmoud ah. J Chem Inf Model. 2023 Mar 27;63(6):1695-1707. doi: 10.1021/acs.jcim.2c01436. Epub 2023 Mar 14. J Chem Inf Model. 2023. PMID: 36916514

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