Huang YM - Search Results

1

Molecular Modeling of ABHD5 Structure and Ligand Recognition.

Shahoei R, Pangeni S, Sanders MA, Zhang H, Mladenovic-Lucas L, Roush WR, Halvorsen G, Kelly CV, Granneman JG, Huang YM. Shahoei R, et al. Among authors: huang ym. Front Mol Biosci. 2022 Jun 28;9:935375. doi: 10.3389/fmolb.2022.935375. eCollection 2022. Front Mol Biosci. 2022. PMID: 35836935 Free PMC article.

2

Mechanistic insights into ligand dissociation from the SARS-CoV-2 spike glycoprotein.

Hasse T, Mantei E, Shahoei R, Pawnikar S, Wang J, Miao Y, Huang YM. Hasse T, et al. Among authors: huang ym. PLoS Comput Biol. 2024 Mar 7;20(3):e1011955. doi: 10.1371/journal.pcbi.1011955. eCollection 2024 Mar. PLoS Comput Biol. 2024. PMID: 38452125 Free PMC article.

3

Multiscale computational study of ligand binding pathways: Case of p38 MAP kinase and its inhibitors.

Huang YM. Huang YM. Biophys J. 2021 Sep 21;120(18):3881-3892. doi: 10.1016/j.bpj.2021.08.026. Epub 2021 Aug 26. Biophys J. 2021. PMID: 34453922 Free PMC article.

4

Enhanced Disrupting Effect of Benzophenone-1 Chlorination Byproducts to the Androgen Receptor: Cell-Based Assays and Gaussian Accelerated Molecular Dynamics Simulations.

Zhan T, Cui S, Liu X, Zhang C, Huang YM, Zhuang S. Zhan T, et al. Among authors: huang ym. Chem Res Toxicol. 2021 Apr 19;34(4):1140-1149. doi: 10.1021/acs.chemrestox.1c00023. Epub 2021 Mar 8. Chem Res Toxicol. 2021. PMID: 33684284

5

Gaussian accelerated molecular dynamics (GaMD): principles and applications.

Wang J, Arantes PR, Bhattarai A, Hsu RV, Pawnikar S, Huang YM, Palermo G, Miao Y. Wang J, et al. Among authors: huang ym. Wiley Interdiscip Rev Comput Mol Sci. 2021 Sep-Oct;11(5):e1521. doi: 10.1002/wcms.1521. Epub 2021 Mar 1. Wiley Interdiscip Rev Comput Mol Sci. 2021. PMID: 34899998 Free PMC article.

6

Ligand Binding Pathways and Conformational Transitions of the HIV Protease.

Miao Y, Huang YM, Walker RC, McCammon JA, Chang CA. Miao Y, et al. Among authors: huang ym. Biochemistry. 2018 Mar 6;57(9):1533-1541. doi: 10.1021/acs.biochem.7b01248. Epub 2018 Feb 15. Biochemistry. 2018. PMID: 29394043 Free PMC article.

7

Mechanistic insights into phosphopeptide--BRCT domain association: preorganization, flexibility, and phosphate recognition.

Huang YM, Kang M, Chang CE. Huang YM, et al. J Phys Chem B. 2012 Aug 30;116(34):10247-58. doi: 10.1021/jp305028d. Epub 2012 Aug 16. J Phys Chem B. 2012. PMID: 22857521

8

Achieving peptide binding specificity and promiscuity by loops: case of the forkhead-associated domain.

Huang YM, Chang CE. Huang YM, et al. PLoS One. 2014 May 28;9(5):e98291. doi: 10.1371/journal.pone.0098291. eCollection 2014. PLoS One. 2014. PMID: 24870410 Free PMC article.

9

Switches of hydrogen bonds during ligand-protein association processes determine binding kinetics.

Huang YM, Kang M, Chang CE. Huang YM, et al. J Mol Recognit. 2014 Sep;27(9):537-48. doi: 10.1002/jmr.2377. J Mol Recognit. 2014. PMID: 25042708 Free PMC article.

10

Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design.

You W, Huang YM, Kizhake S, Natarajan A, Chang CE. You W, et al. Among authors: huang ym. PLoS Comput Biol. 2016 Aug 25;12(8):e1005057. doi: 10.1371/journal.pcbi.1005057. eCollection 2016 Aug. PLoS Comput Biol. 2016. PMID: 27560145 Free PMC article.

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