McCammon JA - Search Results

1

Porous protein frameworks with unsaturated metal centers in sterically encumbered coordination sites.

Radford RJ, Lawrenz M, Nguyen PC, McCammon JA, Tezcan FA. Radford RJ, et al. Among authors: mccammon ja. Chem Commun (Camb). 2011 Jan 7;47(1):313-5. doi: 10.1039/c0cc02168g. Epub 2010 Aug 25. Chem Commun (Camb). 2011. PMID: 20740227

2

Independent-Trajectories Thermodynamic-Integration Free-Energy Changes for Biomolecular Systems: Determinants of H5N1 Avian Influenza Virus Neuraminidase Inhibition by Peramivir.

Lawrenz M, Baron R, McCammon JA. Lawrenz M, et al. Among authors: mccammon ja. J Chem Theory Comput. 2009 Apr 14;5(4):1106-1116. doi: 10.1021/ct800559d. Epub 2009 Mar 25. J Chem Theory Comput. 2009. PMID: 19461872 Free PMC article.

3

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. Among authors: mccammon ja. Proteins. 2010 Aug 15;78(11):2523-32. doi: 10.1002/prot.22761. Proteins. 2010. PMID: 20602360 Free PMC article.

4

Effects of Biomolecular Flexibility on Alchemical Calculations of Absolute Binding Free Energies.

Lawrenz M, Baron R, Wang Y, McCammon JA. Lawrenz M, et al. Among authors: mccammon ja. J Chem Theory Comput. 2011 Jun 2;7(7):2224-2232. doi: 10.1021/ct200230v. J Chem Theory Comput. 2011. PMID: 21811708 Free PMC article.

5

Independent-Trajectory Thermodynamic Integration: a practical guide to protein-drug binding free energy calculations using distributed computing.

Lawrenz M, Baron R, Wang Y, McCammon JA. Lawrenz M, et al. Among authors: mccammon ja. Methods Mol Biol. 2012;819:469-86. doi: 10.1007/978-1-61779-465-0_27. Methods Mol Biol. 2012. PMID: 22183552

6

Thermodynamic integration to predict host-guest binding affinities.

Lawrenz M, Wereszczynski J, Ortiz-Sánchez JM, Nichols SE, McCammon JA. Lawrenz M, et al. Among authors: mccammon ja. J Comput Aided Mol Des. 2012 May;26(5):569-76. doi: 10.1007/s10822-012-9542-5. Epub 2012 Feb 16. J Comput Aided Mol Des. 2012. PMID: 22350568 Free PMC article.

7

'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site.

Martin DP, Blachly PG, Marts AR, Woodruff TM, de Oliveira CA, McCammon JA, Tierney DL, Cohen SM. Martin DP, et al. Among authors: mccammon ja. J Am Chem Soc. 2014 Apr 9;136(14):5400-6. doi: 10.1021/ja500616m. Epub 2014 Mar 27. J Am Chem Soc. 2014. PMID: 24635441 Free PMC article.

8

Analysis of a 10-ns molecular dynamics simulation of mouse acetylcholinesterase.

Tai K, Shen T, Börjesson U, Philippopoulos M, McCammon JA. Tai K, et al. Among authors: mccammon ja. Biophys J. 2001 Aug;81(2):715-24. doi: 10.1016/S0006-3495(01)75736-0. Biophys J. 2001. PMID: 11463620 Free PMC article.

9

Atomistic Brownian dynamics simulation of peptide phosphorylation.

Shen T, Wong CF, McCammon JA. Shen T, et al. Among authors: mccammon ja. J Am Chem Soc. 2001 Sep 19;123(37):9107-11. doi: 10.1021/ja010190t. J Am Chem Soc. 2001. PMID: 11552818

10

Extracting hydration sites around proteins from explicit water simulations.

Henchman RH, McCammon JA. Henchman RH, et al. Among authors: mccammon ja. J Comput Chem. 2002 Jul 15;23(9):861-9. doi: 10.1002/jcc.10074. J Comput Chem. 2002. PMID: 11984847

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