Cai T - Search Results

1

Improving the accuracy of predicting protein-ligand binding-free energy with semiempirical quantum chemistry charge.

Peng C, Wang J, Yu Y, Wang G, Chen Z, Xu Z, Cai T, Shao Q, Shi J, Zhu W. Peng C, et al. Among authors: cai t. Future Med Chem. 2019 Feb;11(4):303-321. doi: 10.4155/fmc-2018-0207. Epub 2019 Feb 25. Future Med Chem. 2019. PMID: 30802139 Free article.

2

Like-Charge Guanidinium Pairing between Ligand and Receptor: An Unusual Interaction for Drug Discovery and Design?

Yang Y, Xu Z, Zhang Z, Yang Z, Liu Y, Wang J, Cai T, Li S, Chen K, Shi J, Zhu W. Yang Y, et al. Among authors: cai t. J Phys Chem B. 2015 Sep 10;119(36):11988-97. doi: 10.1021/acs.jpcb.5b04130. Epub 2015 Aug 28. J Phys Chem B. 2015. PMID: 26287988

3

Stability and Characteristics of the Halogen Bonding Interaction in an Anion-Anion Complex: A Computational Chemistry Study.

Wang G, Chen Z, Xu Z, Wang J, Yang Y, Cai T, Shi J, Zhu W. Wang G, et al. Among authors: cai t. J Phys Chem B. 2016 Feb 4;120(4):610-20. doi: 10.1021/acs.jpcb.5b08139. Epub 2016 Jan 20. J Phys Chem B. 2016. PMID: 26735575

4

Repositioning organohalogen drugs: a case study for identification of potent B-Raf V600E inhibitors via docking and bioassay.

Li Y, Guo B, Xu Z, Li B, Cai T, Zhang X, Yu Y, Wang H, Shi J, Zhu W. Li Y, et al. Among authors: cai t. Sci Rep. 2016 Aug 9;6:31074. doi: 10.1038/srep31074. Sci Rep. 2016. PMID: 27501852 Free PMC article.

5

How Do Distance and Solvent Affect Halogen Bonding Involving Negatively Charged Donors?

Chen Z, Wang G, Xu Z, Wang J, Yu Y, Cai T, Shao Q, Shi J, Zhu W. Chen Z, et al. Among authors: cai t. J Phys Chem B. 2016 Sep 1;120(34):8784-93. doi: 10.1021/acs.jpcb.6b05027. Epub 2016 Aug 22. J Phys Chem B. 2016. PMID: 27504672

6

Exploring Conformational Change of Adenylate Kinase by Replica Exchange Molecular Dynamic Simulation.

Wang J, Peng C, Yu Y, Chen Z, Xu Z, Cai T, Shao Q, Shi J, Zhu W. Wang J, et al. Among authors: cai t. Biophys J. 2020 Mar 10;118(5):1009-1018. doi: 10.1016/j.bpj.2020.01.001. Epub 2020 Jan 9. Biophys J. 2020. PMID: 31995738 Free PMC article.

7

Accurate prediction of relative binding affinities of a series of HIV-1 protease inhibitors using semi-empirical quantum mechanical charge.

Peng C, Wang J, Xu Z, Cai T, Zhu W. Peng C, et al. Among authors: cai t. J Comput Chem. 2020 Jul 15;41(19):1773-1780. doi: 10.1002/jcc.26218. Epub 2020 Apr 30. J Comput Chem. 2020. PMID: 32352193

8

Discovery of chiral N-2'-aryletheryl-1'-alkoxy-ethyl substituted arylisoquinolones with anti-inflammatory activity from the nucleophilic addition reactions of the thiophenols and oxazolinium.

Li B, Li H, Zhu Z, Xiang C, Xu Z, Fan C, Zhao Y, Feng C, Sun H, Zhang Y, Cai T, Tang W, Zhu W. Li B, et al. Among authors: cai t. Eur J Med Chem. 2021 Oct 15;222:113583. doi: 10.1016/j.ejmech.2021.113583. Epub 2021 Jun 1. Eur J Med Chem. 2021. PMID: 34119832

9

D3PM: a comprehensive database for protein motions ranging from residue to domain.

Peng C, Zhang X, Xu Z, Chen Z, Yang Y, Cai T, Zhu W. Peng C, et al. Among authors: cai t. BMC Bioinformatics. 2022 Feb 14;23(1):70. doi: 10.1186/s12859-022-04595-0. BMC Bioinformatics. 2022. PMID: 35164668 Free PMC article.

10

D3CARP: a comprehensive platform with multiple-conformation based docking, ligand similarity search and deep learning approaches for target prediction and virtual screening.

Shi Y, Zhang X, Yang Y, Cai T, Peng C, Wu L, Zhou L, Han J, Ma M, Zhu W, Xu Z. Shi Y, et al. Among authors: cai t. Comput Biol Med. 2023 Sep;164:107283. doi: 10.1016/j.compbiomed.2023.107283. Epub 2023 Jul 29. Comput Biol Med. 2023. PMID: 37536095

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