Walker RC - Search Results

1

Ligand Binding Pathways and Conformational Transitions of the HIV Protease.

Miao Y, Huang YM, Walker RC, McCammon JA, Chang CA. Miao Y, et al. Among authors: walker rc. Biochemistry. 2018 Mar 6;57(9):1533-1541. doi: 10.1021/acs.biochem.7b01248. Epub 2018 Feb 15. Biochemistry. 2018. PMID: 29394043 Free PMC article.

2

pH-dependent conformational dynamics of beta-secretase 1: A molecular dynamics study.

Mermelstein DJ, McCammon JA, Walker RC. Mermelstein DJ, et al. Among authors: walker rc. J Mol Recognit. 2019 Mar;32(3):e2765. doi: 10.1002/jmr.2765. Epub 2018 Sep 27. J Mol Recognit. 2019. PMID: 30264484 Free PMC article.

3

CRISPR-Cas9 conformational activation as elucidated from enhanced molecular simulations.

Palermo G, Miao Y, Walker RC, Jinek M, McCammon JA. Palermo G, et al. Among authors: walker rc. Proc Natl Acad Sci U S A. 2017 Jul 11;114(28):7260-7265. doi: 10.1073/pnas.1707645114. Epub 2017 Jun 26. Proc Natl Acad Sci U S A. 2017. PMID: 28652374 Free PMC article.

4

Impact of calcium on N1 influenza neuraminidase dynamics and binding free energy.

Lawrenz M, Wereszczynski J, Amaro R, Walker R, Roitberg A, McCammon JA. Lawrenz M, et al. Proteins. 2010 Aug 15;78(11):2523-32. doi: 10.1002/prot.22761. Proteins. 2010. PMID: 20602360 Free PMC article.

5

Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.

Mermelstein DJ, Lin C, Nelson G, Kretsch R, McCammon JA, Walker RC. Mermelstein DJ, et al. Among authors: walker rc. J Comput Chem. 2018 Jul 15;39(19):1354-1358. doi: 10.1002/jcc.25187. Epub 2018 Mar 12. J Comput Chem. 2018. PMID: 29532496

6

Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics.

Pierce LC, Salomon-Ferrer R, Augusto F de Oliveira C, McCammon JA, Walker RC. Pierce LC, et al. Among authors: walker rc. J Chem Theory Comput. 2012 Sep 11;8(9):2997-3002. doi: 10.1021/ct300284c. Epub 2012 Jul 27. J Chem Theory Comput. 2012. PMID: 22984356 Free PMC article.

7

Improved Reweighting of Accelerated Molecular Dynamics Simulations for Free Energy Calculation.

Miao Y, Sinko W, Pierce L, Bucher D, Walker RC, McCammon JA. Miao Y, et al. Among authors: walker rc. J Chem Theory Comput. 2014 Jul 8;10(7):2677-2689. doi: 10.1021/ct500090q. Epub 2014 May 1. J Chem Theory Comput. 2014. PMID: 25061441 Free PMC article.

8

Striking Plasticity of CRISPR-Cas9 and Key Role of Non-target DNA, as Revealed by Molecular Simulations.

Palermo G, Miao Y, Walker RC, Jinek M, McCammon JA. Palermo G, et al. Among authors: walker rc. ACS Cent Sci. 2016 Oct 26;2(10):756-763. doi: 10.1021/acscentsci.6b00218. Epub 2016 Sep 9. ACS Cent Sci. 2016. PMID: 27800559 Free PMC article.

9

Influence of N-myristylation and ligand binding on the flexibility of the catalytic subunit of protein kinase A.

Bastidas AC, Pierce LC, Walker RC, Johnson DA, Taylor SS. Bastidas AC, et al. Among authors: walker rc. Biochemistry. 2013 Sep 17;52(37):6368-79. doi: 10.1021/bi400575k. Epub 2013 Sep 4. Biochemistry. 2013. PMID: 24003983 Free PMC article.

10

Toward an Enhanced Sampling Molecular Dynamics Method for Studying Ligand-Induced Conformational Changes in Proteins.

Andersen OJ, Grouleff J, Needham P, Walker RC, Jensen F. Andersen OJ, et al. Among authors: walker rc. J Phys Chem B. 2015 Nov 19;119(46):14594-603. doi: 10.1021/acs.jpcb.5b07816. Epub 2015 Nov 4. J Phys Chem B. 2015. PMID: 26482713

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