Saha A - Search Results

1

Structure-Based Optimization of Selective and Brain Penetrant CK1δ Inhibitors for the Treatment of Circadian Disruptions.

McCarver S, Hanna L, Samant A, Thompson AA, Seierstad M, Saha A, Wu D, Lord B, Sutton SW, Shah V, Milligan CM, Wennerholm M, Shelton J, Lebold TP, Shireman BT. McCarver S, et al. Among authors: saha a. ACS Med Chem Lett. 2024 Mar 7;15(4):486-492. doi: 10.1021/acsmedchemlett.3c00523. eCollection 2024 Apr 11. ACS Med Chem Lett. 2024. PMID: 38628796

2

Predicting the Binding of Fatty Acid Amide Hydrolase Inhibitors by Free Energy Perturbation.

Saha A, Shih AY, Mirzadegan T, Seierstad M. Saha A, et al. J Chem Theory Comput. 2018 Nov 13;14(11):5815-5822. doi: 10.1021/acs.jctc.8b00672. Epub 2018 Oct 23. J Chem Theory Comput. 2018. PMID: 30289722

3

Exploring the Proteolysis Mechanism of the Proteasomes.

Saha A, Oanca G, Mondal D, Warshel A. Saha A, et al. J Phys Chem B. 2020 Jul 9;124(27):5626-5635. doi: 10.1021/acs.jpcb.0c04435. Epub 2020 Jun 25. J Phys Chem B. 2020. PMID: 32498514 Free PMC article.

4

Landscape of In Silico Tools for Modeling Covalent Modification of Proteins: A Review on Computational Covalent Drug Discovery.

Hasan MN, Ray M, Saha A. Hasan MN, et al. Among authors: saha a. J Phys Chem B. 2023 Nov 16;127(45):9663-9684. doi: 10.1021/acs.jpcb.3c04710. Epub 2023 Nov 3. J Phys Chem B. 2023. PMID: 37921534 Review.

5

Exploring the Catalytic Reaction of Cysteine Proteases.

Oanca G, Asadi M, Saha A, Ramachandran B, Warshel A. Oanca G, et al. Among authors: saha a. J Phys Chem B. 2020 Dec 17;124(50):11349-11356. doi: 10.1021/acs.jpcb.0c08192. Epub 2020 Dec 2. J Phys Chem B. 2020. PMID: 33264018

6

Bond Activation and Hydrogen Evolution from Water through Reactions with M₃S₄ (M = Mo, W) and W₃S₃ Anionic Clusters.

Kumar CA, Saha A, Raghavachari K. Kumar CA, et al. Among authors: saha a. J Phys Chem A. 2017 Mar 2;121(8):1760-1767. doi: 10.1021/acs.jpca.6b11879. Epub 2017 Feb 17. J Phys Chem A. 2017. PMID: 28212031

7

Fast and Effective Prediction of the Absolute Binding Free Energies of Covalent Inhibitors of SARS-CoV-2 Main Protease and 20S Proteasome.

Zhou J, Saha A, Huang Z, Warshel A. Zhou J, et al. Among authors: saha a. J Am Chem Soc. 2022 May 4;144(17):7568-7572. doi: 10.1021/jacs.2c00853. Epub 2022 Apr 18. J Am Chem Soc. 2022. PMID: 35436404 Free PMC article.

8

An Analysis of Different Components of a High-Throughput Screening Library.

Saha A, Varghese T, Liu A, Allen SJ, Mirzadegan T, Hack MD. Saha A, et al. J Chem Inf Model. 2018 Oct 22;58(10):2057-2068. doi: 10.1021/acs.jcim.8b00258. Epub 2018 Sep 26. J Chem Inf Model. 2018. PMID: 30204440

9

Direct Binding Methods to Measure Receptor-Ligand Interactions.

Ray M, Sayeed A, Ganshert M, Saha A. Ray M, et al. Among authors: saha a. J Phys Chem B. 2024 Jan 11;128(1):3-19. doi: 10.1021/acs.jpcb.3c05041. Epub 2023 Dec 22. J Phys Chem B. 2024. PMID: 38134048 Review.

10

Predicting Mutational Effects on Receptor Binding of the Spike Protein of SARS-CoV-2 Variants.

Bai C, Wang J, Chen G, Zhang H, An K, Xu P, Du Y, Ye RD, Saha A, Zhang A, Warshel A. Bai C, et al. Among authors: saha a. J Am Chem Soc. 2021 Oct 27;143(42):17646-17654. doi: 10.1021/jacs.1c07965. Epub 2021 Oct 14. J Am Chem Soc. 2021. PMID: 34648291 Free PMC article.

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