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

Joshua A. Plumley; Midas (I-Hsien) Tsai; J. J. Dannenberg

doi:10.1021/jp111501d

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

The Journal of Physical Chemistry B ◽

10.1021/jp111501d ◽

2011 ◽

Vol 115 (6) ◽

pp. 1562-1570 ◽

Cited By ~ 12

Author(s):

Joshua A. Plumley ◽

Midas (I-Hsien) Tsai ◽

J. J. Dannenberg

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Crystal Structures ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Β Sheets

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Density Functional Theory Study of the Hydrogen-Bonding Interaction of 1:1 Complexes of Alanine with Water

The Journal of Physical Chemistry A ◽

10.1021/jp040044k ◽

2004 ◽

Vol 108 (32) ◽

pp. 6735-6743 ◽

Cited By ~ 17

Author(s):

Hai-tao Zhang ◽

Zheng-yu Zhou ◽

Yun Shi

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

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Hydrogen Bonding versus Coordination of Adsorbate Molecules on Ti-Silicalites: A Density Functional Theory Study

Journal of the American Chemical Society ◽

10.1021/ja0385484 ◽

2004 ◽

Vol 126 (30) ◽

pp. 9439-9444 ◽

Cited By ~ 19

Author(s):

Nurbosyn U. Zhanpeisov ◽

Masakazu Anpo

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study on hydrogen bonding interaction of luteolin–(H2O)n

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.07.004 ◽

2009 ◽

Vol 911 (1-3) ◽

pp. 98-104 ◽

Cited By ~ 5

Author(s):

Lai-Cai Li ◽

Feng Hu ◽

Wan-Fei Cai ◽

An-Min Tian ◽

Ning-Bew Wong

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

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Density Functional Theory Study of the Hydrogen Bonding Interaction of 1:1 Complexes of Formamide with Glycine

The Journal of Physical Chemistry A ◽

10.1021/jp0400263 ◽

2004 ◽

Vol 108 (30) ◽

pp. 6414-6420 ◽

Cited By ~ 14

Author(s):

Yun Shi ◽

Zheng-yu Zhou ◽

Hai-tao Zhang

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

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Capping Parallel β-Sheets of Acetyl(Ala)6NH2with an Acetyl(Ala)5ProNH2Can Arrest the Growth of the Sheet, Suggesting a Potential for Curtailing Amyloid Growth. An ONIOM and Density Functional Theory Study

Biochemistry ◽

10.1021/bi401366w ◽

2014 ◽

Vol 53 (4) ◽

pp. 617-623 ◽

Cited By ~ 6

Author(s):

Gabor Pohl ◽

Amparo Asensio ◽

J. J. Dannenberg

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Β Sheets

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Time-dependent density functional theory study on the electronic excited-state geometric structure, infrared spectra, and hydrogen bonding of a doubly hydrogen-bonded complex

Journal of Computational Chemistry ◽

10.1002/jcc.21297 ◽

2009 ◽

Vol 30 (16) ◽

pp. 2723-2727 ◽

Cited By ~ 56

Author(s):

Yufang Liu ◽

Junxia Ding ◽

Ruiqiong Liu ◽

Deheng Shi ◽

Jinfeng Sun

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited State ◽

Infrared Spectra ◽

Geometric Structure ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Dependent Density

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Synthesis, crystal structures and density functional theory study of dimeric copper(II) complexes of a tridentate Schiff-base ligand

Inorganica Chimica Acta ◽

10.1016/j.ica.2009.05.067 ◽

2009 ◽

Vol 362 (11) ◽

pp. 4081-4086 ◽

Cited By ~ 7

Author(s):

Rongqing Li ◽

Pusu Zhao ◽

Yulan Zhu ◽

Weiguang Zhang ◽

Hongyan Wang

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Crystal Structures ◽

Schiff Base Ligand ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Tridentate Schiff Base

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Density functional theory study of the hydrogen bonding interaction of the dimers of formylhalide

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2004.10.055 ◽

2005 ◽

Vol 718 (1-3) ◽

pp. 23-29 ◽

Cited By ~ 2

Author(s):

Xiao-li Gong ◽

Zheng-yu Zhou ◽

Han Zhang ◽

Shu-zhen Liu

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Hydrogen Bonding Interaction ◽

Functional Theory ◽

Bonding Interaction

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Density functional theory study of N–H⋯O, O–H⋯O and C–H⋯O hydrogen-bonding effects on the 14N and 2H nuclear quadrupole coupling tensors of N-acetyl-valine

Biophysical Chemistry ◽

10.1016/j.bpc.2007.11.006 ◽

2008 ◽

Vol 133 (1-3) ◽

pp. 11-18 ◽

Cited By ~ 26

Author(s):

Mehdi D. Esrafili ◽

Hadi Behzadi ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Hydrogen Bonding ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Quadrupole Coupling ◽

Nuclear Quadrupole

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Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP-(H2O)1,2 clusters

Journal of Computational Chemistry ◽

10.1002/jcc.21504 ◽

2010 ◽

Vol 31 (11) ◽

pp. 2157-2163 ◽

Cited By ~ 30

Author(s):

Rui Wang ◽

Ce Hao ◽

Peng Li ◽

Ning-Ning Wei ◽

Jingwen Chen ◽

...

Keyword(s):

Aqueous Solution ◽

Density Functional Theory ◽

Hydrogen Bonding ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hydrogen Bonding Dynamics ◽

Dependent Density

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