Jo S - Search Results

1

Simple Synthesis of a Heterocyclophane Exhibiting Anti-c-Met Activity by Acting as a Hatch Blocking Access to the Active Site*.

Takimoto T, Sasaki H, Tsue H, Takahashi H, MacKerell AD Jr, Nakamura A, Nakano K, Okazaki E, Betsuyaku T, Tachibana R, Hioki K, Yoluk O, Jo S. Takimoto T, et al. Among authors: jo s. Chemistry. 2021 Jan 21;27(5):1648-1654. doi: 10.1002/chem.202001382. Epub 2020 Dec 15. Chemistry. 2021. PMID: 33258147 Free PMC article.

2

Exploring protein-protein interactions using the site-identification by ligand competitive saturation methodology.

Yu W, Jo S, Lakkaraju SK, Weber DJ, MacKerell AD Jr. Yu W, et al. Among authors: jo s. Proteins. 2019 Apr;87(4):289-301. doi: 10.1002/prot.25650. Epub 2019 Jan 10. Proteins. 2019. PMID: 30582220 Free PMC article.

3

Identification and characterization of fragment binding sites for allosteric ligand design using the site identification by ligand competitive saturation hotspots approach (SILCS-Hotspots).

MacKerell AD Jr, Jo S, Lakkaraju SK, Lind C, Yu W. MacKerell AD Jr, et al. Among authors: jo s. Biochim Biophys Acta Gen Subj. 2020 Apr;1864(4):129519. doi: 10.1016/j.bbagen.2020.129519. Epub 2020 Jan 3. Biochim Biophys Acta Gen Subj. 2020. PMID: 31911242 Free PMC article.

4

Application of Site-Identification by Ligand Competitive Saturation in Computer-Aided Drug Design.

Goel H, Hazel A, Yu W, Jo S, MacKerell AD Jr. Goel H, et al. Among authors: jo s. New J Chem. 2022 Jan 21;46(3):919-932. doi: 10.1039/d1nj04028f. Epub 2021 Nov 29. New J Chem. 2022. PMID: 35210743 Free PMC article.

5

Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization.

Ustach VD, Lakkaraju SK, Jo S, Yu W, Jiang W, MacKerell AD Jr. Ustach VD, et al. Among authors: jo s. J Chem Inf Model. 2019 Jun 24;59(6):3018-3035. doi: 10.1021/acs.jcim.9b00210. Epub 2019 May 8. J Chem Inf Model. 2019. PMID: 31034213 Free PMC article.

6

Rapid and accurate estimation of protein-ligand relative binding affinities using site-identification by ligand competitive saturation.

Goel H, Hazel A, Ustach VD, Jo S, Yu W, MacKerell AD Jr. Goel H, et al. Among authors: jo s. Chem Sci. 2021 May 25;12(25):8844-8858. doi: 10.1039/d1sc01781k. eCollection 2021 Jul 1. Chem Sci. 2021. PMID: 34257885 Free PMC article.

7

Molecular dynamics simulations of glycoproteins using CHARMM.

Mallajosyula SS, Jo S, Im W, MacKerell AD Jr. Mallajosyula SS, et al. Among authors: jo s. Methods Mol Biol. 2015;1273:407-29. doi: 10.1007/978-1-4939-2343-4_25. Methods Mol Biol. 2015. PMID: 25753723 Free PMC article.

8

Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water.

Sun D, Lakkaraju SK, Jo S, MacKerell AD Jr. Sun D, et al. Among authors: jo s. J Chem Theory Comput. 2018 Oct 9;14(10):5290-5302. doi: 10.1021/acs.jctc.8b00604. Epub 2018 Sep 14. J Chem Theory Comput. 2018. PMID: 30183291 Free PMC article.

9

Computational Characterization of Antibody-Excipient Interactions for Rational Excipient Selection Using the Site Identification by Ligand Competitive Saturation-Biologics Approach.

Jo S, Xu A, Curtis JE, Somani S, MacKerell AD Jr. Jo S, et al. Mol Pharm. 2020 Nov 2;17(11):4323-4333. doi: 10.1021/acs.molpharmaceut.0c00775. Epub 2020 Oct 6. Mol Pharm. 2020. PMID: 32965126 Free PMC article.

10

Toward Biotherapeutics Formulation Composition Engineering using Site-Identification by Ligand Competitive Saturation (SILCS).

Somani S, Jo S, Thirumangalathu R, Rodrigues D, Tanenbaum LM, Amin K, MacKerell AD Jr, Thakkar SV. Somani S, et al. Among authors: jo s. J Pharm Sci. 2021 Mar;110(3):1103-1110. doi: 10.1016/j.xphs.2020.10.051. Epub 2020 Nov 1. J Pharm Sci. 2021. PMID: 33137372 Free PMC article.

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