Chang CA - Search Results

1

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: chang ca. 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.

2

Visualizing the tunnel in tryptophan synthase with crystallography: Insights into a selective filter for accommodating indole and rejecting water.

Hilario E, Caulkins BG, Huang YM, You W, Chang CA, Mueller LJ, Dunn MF, Fan L. Hilario E, et al. Among authors: chang ca. Biochim Biophys Acta. 2016 Mar;1864(3):268-279. doi: 10.1016/j.bbapap.2015.12.006. Epub 2015 Dec 17. Biochim Biophys Acta. 2016. PMID: 26708480 Free PMC article.

3

Understanding ligand-receptor non-covalent binding kinetics using molecular modeling.

Tang Z, Roberts CC, Chang CA. Tang Z, et al. Among authors: chang ca. Front Biosci (Landmark Ed). 2017 Jan 1;22(6):960-981. doi: 10.2741/4527. Front Biosci (Landmark Ed). 2017. PMID: 27814657 Free PMC article. Review.

4

Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools.

Chang CA, Huang YM, Mueller LJ, You W. Chang CA, et al. Catalysts. 2016 Jun;6(6):82. doi: 10.3390/catal6060082. Epub 2016 May 31. Catalysts. 2016. PMID: 27885336 Free PMC article.

5

Mechanism of the Association Pathways for a Pair of Fast and Slow Binding Ligands of HIV-1 Protease.

Huang YM, Raymundo MA, Chen W, Chang CA. Huang YM, et al. Among authors: chang ca. Biochemistry. 2017 Mar 7;56(9):1311-1323. doi: 10.1021/acs.biochem.6b01112. Epub 2017 Feb 21. Biochemistry. 2017. PMID: 28060481 Free PMC article.

6

Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors.

You W, Chang CA. You W, et al. Among authors: chang ca. J Chem Inf Model. 2018 May 29;58(5):968-981. doi: 10.1021/acs.jcim.7b00640. Epub 2018 Apr 16. J Chem Inf Model. 2018. PMID: 29620886 Free PMC article.

7

A molecular dynamics investigation of CDK8/CycC and ligand binding: conformational flexibility and implication in drug discovery.

Cholko T, Chen W, Tang Z, Chang CA. Cholko T, et al. Among authors: chang ca. J Comput Aided Mol Des. 2018 Jun;32(6):671-685. doi: 10.1007/s10822-018-0120-3. Epub 2018 May 8. J Comput Aided Mol Des. 2018. PMID: 29737445 Free PMC article.

8

Transient States and Barriers from Molecular Simulations and the Milestoning Theory: Kinetics in Ligand-Protein Recognition and Compound Design.

Tang Z, Chen SH, Chang CA. Tang Z, et al. Among authors: chang ca. J Chem Theory Comput. 2020 Mar 10;16(3):1882-1895. doi: 10.1021/acs.jctc.9b01153. Epub 2020 Feb 20. J Chem Theory Comput. 2020. PMID: 32031801 Free PMC article.

9

An Integrated Pharmacological, Structural, and Genetic Analysis of Extracellular Versus Intracellular ROS Production in Neutrophils.

Ellson CD, Riça IG, Kim JS, Huang YM, Lim D, Mitra T, Hsu A, Wei EX, Barrett CD, Otterbein LE, Hauser CJ, Wahl M, Delbrück H, Heinemann U, Oschkinat H, Chang CA, Yaffe MB. Ellson CD, et al. Among authors: chang ca. J Mol Biol. 2022 May 15;434(9):167533. doi: 10.1016/j.jmb.2022.167533. Epub 2022 Mar 18. J Mol Biol. 2022. PMID: 35314146

10

Binding Kinetics Toolkit for Analyzing Transient Molecular Conformations and Computing Free Energy Landscapes.

Ruzmetov T, Montes R, Sun J, Chen SH, Tang Z, Chang CA. Ruzmetov T, et al. Among authors: chang ca. J Phys Chem A. 2022 Nov 24;126(46):8761-8770. doi: 10.1021/acs.jpca.2c05499. Epub 2022 Nov 8. J Phys Chem A. 2022. PMID: 36346951 Free PMC article.

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