Zou J - Search Results

1

Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations.

Zou J, Yin J, Fang L, Yang M, Wang T, Wu W, Bellucci MA, Zhang P. Zou J, et al. J Chem Inf Model. 2020 Dec 28;60(12):5794-5802. doi: 10.1021/acs.jcim.0c00679. Epub 2020 Aug 31. J Chem Inf Model. 2020. PMID: 32786709

2

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies.

Zou J, Li Z, Liu S, Peng C, Fang D, Wan X, Lin Z, Lee TS, Raleigh DP, Yang M, Simmerling C. Zou J, et al. J Chem Theory Comput. 2021 Jun 8;17(6):3710-3726. doi: 10.1021/acs.jctc.1c00214. Epub 2021 May 24. J Chem Theory Comput. 2021. PMID: 34029468 Free PMC article.

3

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery.

Lin Z, Zou J, Liu S, Peng C, Li Z, Wan X, Fang D, Yin J, Gobbo G, Chen Y, Ma J, Wen S, Zhang P, Yang M. Lin Z, et al. Among authors: zou j. J Chem Inf Model. 2021 Jun 28;61(6):2720-2732. doi: 10.1021/acs.jcim.0c01329. Epub 2021 Jun 4. J Chem Inf Model. 2021. PMID: 34086476

4

Correction to "A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery".

Lin Z, Zou J, Liu S, Peng C, Li Z, Wan X, Fang D, Yin J, Gobbo G, Chen Y, Ma J, Wen S, Zhang P, Yang M. Lin Z, et al. Among authors: zou j. J Chem Inf Model. 2021 Sep 27;61(9):4819. doi: 10.1021/acs.jcim.1c00934. Epub 2021 Sep 12. J Chem Inf Model. 2021. PMID: 34514787 No abstract available.

5

Dissecting the Energetics of Intrinsically Disordered Proteins via a Hybrid Experimental and Computational Approach.

Zou J, Simmerling C, Raleigh DP. Zou J, et al. J Phys Chem B. 2019 Dec 12;123(49):10394-10402. doi: 10.1021/acs.jpcb.9b08323. Epub 2019 Dec 3. J Phys Chem B. 2019. PMID: 31702919 Free PMC article.

6

Experimental and Computational Analysis of Protein Stabilization by Gly-to-d-Ala Substitution: A Convolution of Native State and Unfolded State Effects.

Zou J, Song B, Simmerling C, Raleigh D. Zou J, et al. J Am Chem Soc. 2016 Dec 7;138(48):15682-15689. doi: 10.1021/jacs.6b09511. Epub 2016 Nov 21. J Am Chem Soc. 2016. PMID: 27934019 Free PMC article.

7

Quantitative Analysis of Protein Unfolded State Energetics: Experimental and Computational Studies Demonstrate That Non-Native Side-Chain Interactions Stabilize Local Native Backbone Structure.

Zou J, Xiao S, Simmerling C, Raleigh DP. Zou J, et al. J Phys Chem B. 2021 Apr 8;125(13):3269-3277. doi: 10.1021/acs.jpcb.0c08922. Epub 2021 Mar 29. J Phys Chem B. 2021. PMID: 33779182 Free PMC article.

8

Blinded prediction of protein-ligand binding affinity using Amber thermodynamic integration for the 2018 D3R grand challenge 4.

Zou J, Tian C, Simmerling C. Zou J, et al. J Comput Aided Mol Des. 2019 Dec;33(12):1021-1029. doi: 10.1007/s10822-019-00223-x. Epub 2019 Sep 25. J Comput Aided Mol Des. 2019. PMID: 31555923 Free PMC article.

9

Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase.

Neckles C, Pschibul A, Lai CT, Hirschbeck M, Kuper J, Davoodi S, Zou J, Liu N, Pan P, Shah S, Daryaee F, Bommineni GR, Lai C, Simmerling C, Kisker C, Tonge PJ. Neckles C, et al. Among authors: zou j. Biochemistry. 2016 May 31;55(21):2992-3006. doi: 10.1021/acs.biochem.5b01301. Epub 2016 May 17. Biochemistry. 2016. PMID: 27136302 Free PMC article.

10

Linking Gas-Phase and Solution-Phase Protein Unfolding via Mobile Proton Simulations.

Eldrid C, Cragnolini T, Ben-Younis A, Zou J, Raleigh DP, Thalassinos K. Eldrid C, et al. Among authors: zou j. Anal Chem. 2022 Nov 22;94(46):16113-16121. doi: 10.1021/acs.analchem.2c03352. Epub 2022 Nov 9. Anal Chem. 2022. PMID: 36350278 Free PMC article.

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