Bucher D - Search Results

1

Induced fit or conformational selection? The role of the semi-closed state in the maltose binding protein.

Bucher D, Grant BJ, McCammon JA. Bucher D, et al. Biochemistry. 2011 Dec 6;50(48):10530-9. doi: 10.1021/bi201481a. Epub 2011 Nov 10. Biochemistry. 2011. PMID: 22050600 Free PMC article.

2

Membranes serve as allosteric activators of phospholipase A2, enabling it to extract, bind, and hydrolyze phospholipid substrates.

Mouchlis VD, Bucher D, McCammon JA, Dennis EA. Mouchlis VD, et al. Among authors: bucher d. Proc Natl Acad Sci U S A. 2015 Feb 10;112(6):E516-25. doi: 10.1073/pnas.1424651112. Epub 2015 Jan 26. Proc Natl Acad Sci U S A. 2015. PMID: 25624474 Free PMC article.

3

Insertion of the Ca²⁺-independent phospholipase A₂ into a phospholipid bilayer via coarse-grained and atomistic molecular dynamics simulations.

Bucher D, Hsu YH, Mouchlis VD, Dennis EA, McCammon JA. Bucher D, et al. PLoS Comput Biol. 2013;9(7):e1003156. doi: 10.1371/journal.pcbi.1003156. Epub 2013 Jul 25. PLoS Comput Biol. 2013. PMID: 23935474 Free PMC article.

4

The elusive 5'-deoxyadenosyl radical in coenzyme-B12-mediated reactions.

Bucher D, Sandala GM, Durbeej B, Radom L, Smith DM. Bucher D, et al. J Am Chem Soc. 2012 Jan 25;134(3):1591-9. doi: 10.1021/ja207809b. Epub 2012 Jan 6. J Am Chem Soc. 2012. PMID: 22229941

5

Accelerated Molecular Dynamics Simulations with the AMOEBA Polarizable Force Field on Graphics Processing Units.

Lindert S, Bucher D, Eastman P, Pande V, McCammon JA. Lindert S, et al. Among authors: bucher d. J Chem Theory Comput. 2013 Nov 12;9(11):4684-4691. doi: 10.1021/ct400514p. Epub 2013 Oct 15. J Chem Theory Comput. 2013. PMID: 24634618 Free PMC article.

6

Fluoroketone inhibition of Ca(2+)-independent phospholipase A2 through binding pocket association defined by hydrogen/deuterium exchange and molecular dynamics.

Hsu YH, Bucher D, Cao J, Li S, Yang SW, Kokotos G, Woods VL Jr, McCammon JA, Dennis EA. Hsu YH, et al. Among authors: bucher d. J Am Chem Soc. 2013 Jan 30;135(4):1330-7. doi: 10.1021/ja306490g. Epub 2013 Jan 16. J Am Chem Soc. 2013. PMID: 23256506 Free PMC article.

7

Exploring the Photophysical Properties of Molecular Systems Using Excited State Accelerated ab Initio Molecular Dynamics.

Ortiz-Sánchez JM, Bucher D, Pierce LC, Markwick PR, McCammon JA. Ortiz-Sánchez JM, et al. Among authors: bucher d. J Chem Theory Comput. 2012 Aug 14;8(8):2752-2761. doi: 10.1021/ct200740r. Epub 2012 Jun 28. J Chem Theory Comput. 2012. PMID: 22904696 Free PMC article.

8

Accessing a hidden conformation of the maltose binding protein using accelerated molecular dynamics.

Bucher D, Grant BJ, Markwick PR, McCammon JA. Bucher D, et al. PLoS Comput Biol. 2011 Apr;7(4):e1002034. doi: 10.1371/journal.pcbi.1002034. Epub 2011 Apr 21. PLoS Comput Biol. 2011. PMID: 21533070 Free PMC article.

9

On the Use of Accelerated Molecular Dynamics to Enhance Configurational Sampling in Ab Initio Simulations.

Bucher D, Pierce LC, McCammon JA, Markwick PR. Bucher D, et al. J Chem Theory Comput. 2011 Apr 12;7(4):890-897. doi: 10.1021/ct100605v. Epub 2011 Mar 4. J Chem Theory Comput. 2011. PMID: 21494425 Free PMC article.

10

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: bucher d. 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.

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