Plumley JA - Search Results

1

Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.

Borbulevych OY, Plumley JA, Martin RI, Merz KM Jr, Westerhoff LM. Borbulevych OY, et al. Among authors: plumley ja. Acta Crystallogr D Biol Crystallogr. 2014 May;70(Pt 5):1233-47. doi: 10.1107/S1399004714002260. Epub 2014 Apr 26. Acta Crystallogr D Biol Crystallogr. 2014. PMID: 24816093 Free PMC article.

2

The interactions of phenylalanines in β-sheet-like structures from molecular orbital calculations using density functional theory (DFT), MP2, and CCSD(T) methods.

Pohl G, Plumley JA, Dannenberg JJ. Pohl G, et al. Among authors: plumley ja. J Chem Phys. 2013 Jun 28;138(24):245102. doi: 10.1063/1.4811712. J Chem Phys. 2013. PMID: 23822281 Free PMC article.

3

Anomeric effect in "high energy" phosphate bonds. Selective destabilization of the scissile bond and modulation of the exothermicity of hydrolysis.

Ruben EA, Plumley JA, Chapman MS, Evanseck JD. Ruben EA, et al. Among authors: plumley ja. J Am Chem Soc. 2008 Mar 19;130(11):3349-58. doi: 10.1021/ja073652x. Epub 2008 Feb 27. J Am Chem Soc. 2008. PMID: 18302368

4

Aggregation of capped hexaglycine strands into hydrogen-bonding motifs representative of pleated and rippled β-sheets, collagen, and polyglycine I and II crystal structures. A density functional theory study.

Plumley JA, Tsai MI, Dannenberg JJ. Plumley JA, et al. J Phys Chem B. 2011 Feb 17;115(6):1562-70. doi: 10.1021/jp111501d. Epub 2011 Jan 25. J Phys Chem B. 2011. PMID: 21261311 Free PMC article.

5

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

Plumley JA, Dannenberg JJ. Plumley JA, et al. J Comput Chem. 2011 Jun;32(8):1519-27. doi: 10.1002/jcc.21729. Epub 2011 Feb 15. J Comput Chem. 2011. PMID: 21328398 Free PMC article.

6

Comparison of β-sheets of capped polyalanine with those of the tau-amyloid structures VQIVYK and VQIINK. A density functional theory study.

Plumley JA, Dannenberg JJ. Plumley JA, et al. J Phys Chem B. 2011 Sep 8;115(35):10560-6. doi: 10.1021/jp205388q. Epub 2011 Aug 11. J Phys Chem B. 2011. PMID: 21797271 Free PMC article.

7

Capping amyloid β-sheets of the tau-amyloid structure VQIVYK with hexapeptides designed to arrest growth. An ONIOM and density functional theory study.

Plumley JA, Ali-Torres J, Pohl G, Dannenberg JJ. Plumley JA, et al. J Phys Chem B. 2014 Mar 27;118(12):3326-34. doi: 10.1021/jp501890p. Epub 2014 Mar 17. J Phys Chem B. 2014. PMID: 24601594 Free PMC article.

8

The importance of hydrogen bonding between the glutamine side chains to the formation of amyloid VQIVYK parallel beta-sheets: an ONIOM DFT/AM1 study.

Plumley JA, Dannenberg JJ. Plumley JA, et al. J Am Chem Soc. 2010 Feb 17;132(6):1758-9. doi: 10.1021/ja909690a. J Am Chem Soc. 2010. PMID: 20088582 Free PMC article.

9

Hybrid Meta-Generalized Gradient Functional Modeling of Boron-Nitrogen Coordinate Covalent Bonds.

Plumley JA, Evanseck JD. Plumley JA, et al. J Chem Theory Comput. 2008 Aug;4(8):1249-53. doi: 10.1021/ct800210e. J Chem Theory Comput. 2008. PMID: 26631700

10

Covalent and ionic nature of the dative bond and account of accurate ammonia borane binding enthalpies.

Plumley JA, Evanseck JD. Plumley JA, et al. J Phys Chem A. 2007 Dec 27;111(51):13472-83. doi: 10.1021/jp074937z. Epub 2007 Dec 5. J Phys Chem A. 2007. PMID: 18052261

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