Dannenberg JJ - Search Results

1

A density functional theory study of vibrational coupling in the amide I band of beta-sheet models.

Viswanathan R, Dannenberg JJ. Viswanathan R, et al. Among authors: dannenberg jj. J Phys Chem B. 2008 Apr 24;112(16):5199-208. doi: 10.1021/jp8001004. Epub 2008 Apr 3. J Phys Chem B. 2008. PMID: 18386875

2

Through hydrogen-bond vibrational coupling in hydrogen-bonding chains of 4-pyridones with implications for peptide amide I absorptions: density functional theory compared with transition dipole coupling.

Chen YF, Viswanathan R, Dannenberg JJ. Chen YF, et al. Among authors: dannenberg jj. J Phys Chem B. 2007 Jul 19;111(28):8329-34. doi: 10.1021/jp072624y. Epub 2007 Jun 22. J Phys Chem B. 2007. PMID: 17585803

3

Amide I vibrational frequencies of alpha-helical peptides based upon ONIOM and density functional theory (DFT) studies.

Wieczorek R, Dannenberg JJ. Wieczorek R, et al. Among authors: dannenberg jj. J Phys Chem B. 2008 Jan 31;112(4):1320-8. doi: 10.1021/jp077527j. Epub 2008 Jan 8. J Phys Chem B. 2008. PMID: 18179198

4

Aqueous solvation of polyalanine α-helices with specific water molecules and with the CPCM and SM5.2 aqueous continuum models using density functional theory.

Marianski M, Dannenberg JJ. Marianski M, et al. Among authors: dannenberg jj. J Phys Chem B. 2012 Feb 2;116(4):1437-45. doi: 10.1021/jp209177u. Epub 2012 Jan 23. J Phys Chem B. 2012. PMID: 22201227 Free PMC article.

5

The folding of acetyl(Ala)28NH2 and acetyl(Ala)40NH2 extended strand peptides into antiparallel β-sheets. A density functional theory study of β-sheets with β-turns.

Ali-Torres J, Dannenberg JJ. Ali-Torres J, et al. Among authors: dannenberg jj. J Phys Chem B. 2012 Dec 6;116(48):14017-22. doi: 10.1021/jp3094947. Epub 2012 Nov 27. J Phys Chem B. 2012. PMID: 23157432 Free PMC article.

6

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. Among authors: dannenberg jj. 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.

7

The effect of aqueous solvation upon alpha-helix formation for polyalanines.

Salvador P, Asensio A, Dannenberg JJ. Salvador P, et al. Among authors: dannenberg jj. J Phys Chem B. 2007 Jun 28;111(25):7462-6. doi: 10.1021/jp071899a. Epub 2007 Jun 7. J Phys Chem B. 2007. PMID: 17552560

8

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. Among authors: dannenberg jj. 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.

9

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. Among authors: dannenberg jj. 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.

10

Direct calculation of trans-hydrogen-bond 13C-15N 3-bond J-couplings in entire polyalanine alpha-helices. A density functional theory study.

Salvador P, Wieczorek R, Dannenberg JJ. Salvador P, et al. Among authors: dannenberg jj. J Phys Chem B. 2007 Mar 8;111(9):2398-403. doi: 10.1021/jp064706c. Epub 2007 Feb 13. J Phys Chem B. 2007. PMID: 17295533

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