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Journal of Physical Chemistry B, ISSN 1520-6106, 01/2015, Volume 119, Issue 1, pp. 219 - 227
Accurate force field parameters for ions are essential for meaningful simulation studies of proteins and nucleic acids. Currently accepted models of ions,... 
Proteins | Computer simulation | Ion pairs | Charge | Biomolecules | Mathematical models | Nucleic acids | Osmotic pressure
Journal Article
Journal of Molecular Biology, ISSN 0022-2836, 05/2007, Volume 368, Issue 5, pp. 1448 - 1457
The role of peptides Aβ40 and Aβ42 in the early pathogenesis of Alzheimer's disease (AD) is frequently emphasized in the literature. It is known that Aβ42 is... 
amyloid-β peptides | conformational ensemble | Alzheimer's disease | J-coupling constants | replica exchange molecular dynamics
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2014, Volume 136, Issue 50, pp. 17459 - 17467
Journal Article
Biophysical Journal, ISSN 0006-3495, 01/2013, Volume 104, Issue 2, p. 412
  The molecular mechanism and energetics of the translocation of arginine-rich, cell-penetrating peptides through membranes are still under debate. One... 
Membranes | Peptides | Lipids | Cells
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2013, Volume 110, Issue 42, pp. 16820 - 16825
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2010, Volume 132, Issue 7, pp. 2338 - 2344
Journal Article
Biophysical Journal, ISSN 0006-3495, 02/2017, Volume 112, Issue 3, pp. 366a - 367a
RNA
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 06/2016, Volume 113, Issue 24, p. 6665
  We report the characterization of the energy landscape and the folding/unfolding thermodynamics of a hyperstable RNA tetraloop obtained through... 
Thermodynamics | Temperature | Simulation | Ribonucleic acid--RNA | Sampling
Journal Article
Biophysical Journal, ISSN 0006-3495, 01/2013, Volume 104, Issue 2, pp. 412 - 420
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 12/2007, Volume 104, Issue 52, pp. 20805 - 20810
Journal Article
ISSN 1463-9076, 1/2014, Volume 16, Issue 7, pp. 2748 - 2757
We examine the folding-unfolding of a variant of the Trp-cage, known as TC10b, and compare structural stability, dynamics, and thermodynamics with that of the... 
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2013, Volume 110, Issue 42, p. 16820
  We report the de novo folding of three hyperstable RNA tetraloops to 1-3 A rmsd from their experimentally determined structures using molecular dynamics... 
Measurement | Molecules | Simulation | Kinetics | Ribonucleic acid--RNA
Journal Article
Polymer, ISSN 0032-3861, 2004, Volume 45, Issue 2, pp. 669 - 676
The folded (alpha helical) and unfolded (non-alpha helical) ensembles of the 21 amino acid peptide Ace-A21-Nme are characterized structurally. The replica... 
amino acid | Alpha helices | poly proline II | Poly proline II | Amino acid | POLYPROLINE-II STRUCTURE | POLYMER SCIENCE | BETA-HAIRPIN | alpha helices | UNFOLDED STATES | AQUEOUS-SOLUTION | FOLDING FUNNELS | ALANINE | 2-DIMENSIONAL VIBRATIONAL SPECTROSCOPY | MOLECULAR-DYNAMICS SIMULATIONS | ENERGY LANDSCAPE | WATER
Journal Article
2004, ISBN 9780121827885, Volume 383
Book Chapter
Biophysical Journal, ISSN 0006-3495, 01/2014, Volume 106, Issue 2, pp. 612a - 612a
Journal Article
Biophysical Journal, ISSN 0006-3495, 01/2014, Volume 106, Issue 2, pp. 803a - 804a
Journal Article
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