Wu C - Search Results

1

To probe the binding pathway of a selective compound (D089-0563) to c-MYC Pu24 G-quadruplex using free ligand binding simulations and Markov state model analysis.

Chen B , Fountain G , Sullivan HJ , Paradis N , Wu C . Chen B , et al. Among authors: wu c. Phys Chem Chem Phys. 2020 Oct 15;22(39):22567-22583. doi: 10.1039/d0cp03863f. Phys Chem Chem Phys. 2020. PMID: 33000836

2

Binding of Telomestatin to a Telomeric G-Quadruplex DNA Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent.

Mulholland K, Wu C. Mulholland K, et al. Among authors: wu c. J Chem Inf Model. 2016 Oct 24;56(10):2093-2102. doi: 10.1021/acs.jcim.6b00473. Epub 2016 Sep 27. J Chem Inf Model. 2016. PMID: 27632666

3

Computational analysis of Amsacrine resistance in human topoisomerase II alpha mutants (R487K and E571K) using homology modeling, docking and all-atom molecular dynamics simulation in explicit solvent.

Sader S, Wu C. Sader S, et al. Among authors: wu c. J Mol Graph Model. 2017 Mar;72:209-219. doi: 10.1016/j.jmgm.2016.11.019. Epub 2017 Jan 4. J Mol Graph Model. 2017. PMID: 28110185

4

An Experimental and Molecular Dynamics Study of Red Fluorescent Protein mCherry in Novel Aqueous Amino Acid Ionic Liquids.

Borrell KL, Cancglin C, Stinger BL, DeFrates KG, Caputo GA, Wu C, Vaden TD. Borrell KL, et al. Among authors: wu c. J Phys Chem B. 2017 May 11;121(18):4823-4832. doi: 10.1021/acs.jpcb.7b03582. Epub 2017 Apr 27. J Phys Chem B. 2017. PMID: 28425717

5

Binding modes and pathway of RHPS4 to human telomeric G-quadruplex and duplex DNA probed by all-atom molecular dynamics simulations with explicit solvent.

Mulholland K, Siddiquei F, Wu C. Mulholland K, et al. Among authors: wu c. Phys Chem Chem Phys. 2017 Jul 19;19(28):18685-18694. doi: 10.1039/c7cp03313c. Phys Chem Chem Phys. 2017. PMID: 28696445

6

Binding of anticancer drug daunomycin to a TGGGGT G-quadruplex DNA probed by all-atom molecular dynamics simulations: additional pure groove binding mode and implications on designing more selective G-quadruplex ligands.

Shen Z, Mulholland KA, Zheng Y, Wu C. Shen Z, et al. Among authors: wu c. J Mol Model. 2017 Sep;23(9):256. doi: 10.1007/s00894-017-3417-6. Epub 2017 Aug 8. J Mol Model. 2017. PMID: 28785893

7

Investigating detailed interactions between novel PAR1 antagonist F16357 and the receptor using docking and molecular dynamic simulations.

Readmond C, Wu C. Readmond C, et al. Among authors: wu c. J Mol Graph Model. 2017 Oct;77:205-217. doi: 10.1016/j.jmgm.2017.08.019. Epub 2017 Aug 24. J Mol Graph Model. 2017. PMID: 28881236

8

Probing the Binding Pathway of BRACO19 to a Parallel-Stranded Human Telomeric G-Quadruplex Using Molecular Dynamics Binding Simulation with AMBER DNA OL15 and Ligand GAFF2 Force Fields.

Machireddy B, Kalra G, Jonnalagadda S, Ramanujachary K, Wu C. Machireddy B, et al. Among authors: wu c. J Chem Inf Model. 2017 Nov 27;57(11):2846-2864. doi: 10.1021/acs.jcim.7b00287. Epub 2017 Nov 1. J Chem Inf Model. 2017. PMID: 29028340

9

To probe interaction of morphine and IBNtxA with 7TM and 6TM variants of the human μ-opioid receptor using all-atom molecular dynamics simulations with an explicit membrane.

Sader S , Anant K , Wu C . Sader S , et al. Among authors: wu c. Phys Chem Chem Phys. 2018 Jan 17;20(3):1724-1741. doi: 10.1039/c7cp06745c. Phys Chem Chem Phys. 2018. PMID: 29265141

10

Molecular dynamics simulation of biased agonists at the dopamine D2 receptor suggests the mechanism of receptor functional selectivity.

Montgomery D, Campbell A, Sullivan HJ, Wu C. Montgomery D, et al. Among authors: wu c. J Biomol Struct Dyn. 2019 Aug;37(12):3206-3225. doi: 10.1080/07391102.2018.1513378. Epub 2018 Nov 13. J Biomol Struct Dyn. 2019. PMID: 30124143

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