Wright DW - Search Results

1

Combined Monte Carlo/torsion-angle molecular dynamics for ensemble modeling of proteins, nucleic acids and carbohydrates.

Zhang W, Howell SC, Wright DW, Heindel A, Qiu X, Chen J, Curtis JE. Zhang W, et al. Among authors: wright dw. J Mol Graph Model. 2017 May;73:179-190. doi: 10.1016/j.jmgm.2017.02.010. Epub 2017 Feb 23. J Mol Graph Model. 2017. PMID: 28292714

2

Atomistic modelling of scattering data in the Collaborative Computational Project for Small Angle Scattering (CCP-SAS).

Perkins SJ, Wright DW, Zhang H, Brookes EH, Chen J, Irving TC, Krueger S, Barlow DJ, Edler KJ, Scott DJ, Terrill NJ, King SM, Butler PD, Curtis JE. Perkins SJ, et al. Among authors: wright dw. J Appl Crystallogr. 2016 Oct 14;49(Pt 6):1861-1875. doi: 10.1107/S160057671601517X. eCollection 2016 Dec 1. J Appl Crystallogr. 2016. PMID: 27980506 Free PMC article.

3

Rapid, Accurate, Precise, and Reliable Relative Free Energy Prediction Using Ensemble Based Thermodynamic Integration.

Bhati AP, Wan S, Wright DW, Coveney PV. Bhati AP, et al. Among authors: wright dw. J Chem Theory Comput. 2017 Jan 10;13(1):210-222. doi: 10.1021/acs.jctc.6b00979. Epub 2016 Dec 20. J Chem Theory Comput. 2017. PMID: 27997169 Free article.

4

An Ensemble-Based Protocol for the Computational Prediction of Helix-Helix Interactions in G Protein-Coupled Receptors using Coarse-Grained Molecular Dynamics.

Altwaijry NA, Baron M, Wright DW, Coveney PV, Townsend-Nicholson A. Altwaijry NA, et al. Among authors: wright dw. J Chem Theory Comput. 2017 May 9;13(5):2254-2270. doi: 10.1021/acs.jctc.6b01246. Epub 2017 Apr 25. J Chem Theory Comput. 2017. PMID: 28383913 Free PMC article.

5

Accurate ensemble molecular dynamics binding free energy ranking of multidrug-resistant HIV-1 proteases.

Sadiq SK, Wright DW, Kenway OA, Coveney PV. Sadiq SK, et al. Among authors: wright dw. J Chem Inf Model. 2010 May 24;50(5):890-905. doi: 10.1021/ci100007w. J Chem Inf Model. 2010. PMID: 20384328

6

Resolution of discordant HIV-1 protease resistance rankings using molecular dynamics simulations.

Wright DW, Coveney PV. Wright DW, et al. J Chem Inf Model. 2011 Oct 24;51(10):2636-49. doi: 10.1021/ci200308r. Epub 2011 Oct 7. J Chem Inf Model. 2011. PMID: 21902276

7

Structure, dynamics, and function of the hammerhead ribozyme in bulk water and at a clay mineral surface from replica exchange molecular dynamics.

Swadling JB, Wright DW, Suter JL, Coveney PV. Swadling JB, et al. Among authors: wright dw. Langmuir. 2015 Mar 3;31(8):2493-501. doi: 10.1021/la503685t. Epub 2015 Feb 16. Langmuir. 2015. PMID: 25647546 Free article.

8

Rapid, Precise, and Reproducible Prediction of Peptide-MHC Binding Affinities from Molecular Dynamics That Correlate Well with Experiment.

Wan S, Knapp B, Wright DW, Deane CM, Coveney PV. Wan S, et al. Among authors: wright dw. J Chem Theory Comput. 2015 Jul 14;11(7):3346-56. doi: 10.1021/acs.jctc.5b00179. Epub 2015 Jun 24. J Chem Theory Comput. 2015. PMID: 26575768

9

Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4.

Wright DW, Wan S, Meyer C, van Vlijmen H, Tresadern G, Coveney PV. Wright DW, et al. Sci Rep. 2019 Apr 12;9(1):6017. doi: 10.1038/s41598-019-41758-1. Sci Rep. 2019. PMID: 30979914 Free PMC article.

10

A polymorphism at position 400 in the connection subdomain of HIV-1 reverse transcriptase affects sensitivity to NNRTIs and RNaseH activity.

Wright DW, Deuzing IP, Flandre P, van den Eede P, Govaert M, Setiawan L, Coveney PV, Marcelin AG, Calvez V, Boucher CA, Beerens N. Wright DW, et al. PLoS One. 2013 Oct 2;8(10):e74078. doi: 10.1371/journal.pone.0074078. eCollection 2013. PLoS One. 2013. PMID: 24098331 Free PMC article.

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