Zhou HX - Search Results

1

Profiling SARS-CoV-2 Main Protease (M^PRO) Binding to Repurposed Drugs Using Molecular Dynamics Simulations in Classical and Neural Network-Trained Force Fields.

Gupta A, Zhou HX. Gupta A, et al. Among authors: zhou hx. ACS Comb Sci. 2020 Dec 14;22(12):826-832. doi: 10.1021/acscombsci.0c00140. Epub 2020 Oct 29. ACS Comb Sci. 2020. PMID: 33119257 Free PMC article.

2

Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening.

Gupta A, Zhou HX. Gupta A, et al. Among authors: zhou hx. J Chem Inf Model. 2021 Sep 27;61(9):4236-4244. doi: 10.1021/acs.jcim.1c00710. Epub 2021 Aug 17. J Chem Inf Model. 2021. PMID: 34399578 Free PMC article.

3

Artificial intelligence guided conformational mining of intrinsically disordered proteins.

Gupta A, Dey S, Hicks A, Zhou HX. Gupta A, et al. Among authors: zhou hx. Commun Biol. 2022 Jun 20;5(1):610. doi: 10.1038/s42003-022-03562-y. Commun Biol. 2022. PMID: 35725761 Free PMC article.

4

Rate Constants and Mechanisms of Protein-Ligand Binding.

Pang X, Zhou HX. Pang X, et al. Among authors: zhou hx. Annu Rev Biophys. 2017 May 22;46:105-130. doi: 10.1146/annurev-biophys-070816-033639. Epub 2017 Mar 30. Annu Rev Biophys. 2017. PMID: 28375732 Free PMC article. Review.

5

Removing Thermostat Distortions of Protein Dynamics in Constant-Temperature Molecular Dynamics Simulations.

Hicks A, MacAinsh M, Zhou HX. Hicks A, et al. Among authors: zhou hx. J Chem Theory Comput. 2021 Sep 14;17(9):5920-5932. doi: 10.1021/acs.jctc.1c00448. Epub 2021 Aug 31. J Chem Theory Comput. 2021. PMID: 34464112 Free PMC article.

6

Both protein dynamics and ligand concentration can shift the binding mechanism between conformational selection and induced fit.

Greives N, Zhou HX. Greives N, et al. Among authors: zhou hx. Proc Natl Acad Sci U S A. 2014 Jul 15;111(28):10197-202. doi: 10.1073/pnas.1407545111. Epub 2014 Jun 30. Proc Natl Acad Sci U S A. 2014. PMID: 24982141 Free PMC article.

7

BDflex: a method for efficient treatment of molecular flexibility in calculating protein-ligand binding rate constants from brownian dynamics simulations.

Greives N, Zhou HX. Greives N, et al. Among authors: zhou hx. J Chem Phys. 2012 Oct 7;137(13):135105. doi: 10.1063/1.4756913. J Chem Phys. 2012. PMID: 23039617 Free PMC article.

8

Prediction of interface residues in protein-protein complexes by a consensus neural network method: test against NMR data.

Chen H, Zhou HX. Chen H, et al. Among authors: zhou hx. Proteins. 2005 Oct 1;61(1):21-35. doi: 10.1002/prot.20514. Proteins. 2005. PMID: 16080151

9

Protein Allostery and Conformational Dynamics.

Guo J, Zhou HX. Guo J, et al. Among authors: zhou hx. Chem Rev. 2016 Jun 8;116(11):6503-15. doi: 10.1021/acs.chemrev.5b00590. Epub 2016 Feb 15. Chem Rev. 2016. PMID: 26876046 Free PMC article. Review.

10

Using the fast fourier transform in binding free energy calculations.

Nguyen TH, Zhou HX, Minh DDL. Nguyen TH, et al. Among authors: zhou hx. J Comput Chem. 2018 Apr 30;39(11):621-636. doi: 10.1002/jcc.25139. Epub 2017 Dec 22. J Comput Chem. 2018. PMID: 29270990 Free PMC article.

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