A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft

S. Sirois; E. I. Proynov; J.-F. Truchon; C. M. Tsoukas; D. R. Salahub

doi:10.1002/jcc.10176

A density functional study of the hydrogen-bond network within the HIV-1 protease catalytic site cleft

Journal of Computational Chemistry ◽

10.1002/jcc.10176 ◽

2003 ◽

Vol 24 (9) ◽

pp. 1110-1119 ◽

Cited By ~ 5

Author(s):

S. Sirois ◽

E. I. Proynov ◽

J.-F. Truchon ◽

C. M. Tsoukas ◽

D. R. Salahub

Keyword(s):

Hydrogen Bond ◽

Density Functional ◽

Catalytic Site ◽

Functional Study ◽

Hydrogen Bond Network ◽

Density Functional Study ◽

Bond Network ◽

Hiv 1

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A Density Functional Study of the Complex Nature of the Hydrogen-Bond Network and Mechanism of the Antiferroelectric Transition in Squaric Acid

Ferroelectrics ◽

10.1080/00150190211558 ◽

2002 ◽

Vol 272 (1) ◽

pp. 173-179 ◽

Cited By ~ 2

Author(s):

J. Palomar ◽

N. S. Dalal

Keyword(s):

Hydrogen Bond ◽

Density Functional ◽

Squaric Acid ◽

Functional Study ◽

Complex Nature ◽

Hydrogen Bond Network ◽

Density Functional Study ◽

Bond Network

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Strength of Hydrogen Bond Network Takes Crucial Roles in the Dissociation Process of Inhibitors from the HIV-1 Protease Binding Pocket

PLoS ONE ◽

10.1371/journal.pone.0019268 ◽

2011 ◽

Vol 6 (4) ◽

pp. e19268 ◽

Cited By ~ 25

Author(s):

Dechang Li ◽

Baohua Ji ◽

Keh-Chih Hwang ◽

Yonggang Huang

Keyword(s):

Hydrogen Bond ◽

Binding Pocket ◽

Hydrogen Bond Network ◽

Dissociation Process ◽

Bond Network ◽

Hiv 1

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Hydrogen-bond network in liquid Formamide Methanol mixture as studied by neutron scattering and density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2018.08.131 ◽

2018 ◽

Vol 271 ◽

pp. 8-15 ◽

Cited By ~ 1

Author(s):

Hafedh Abdelmoulahi ◽

Sahbi Trabelsi ◽

Salah Nasr ◽

Marie-Claire Bellissent-Funel

Keyword(s):

Density Functional Theory ◽

Hydrogen Bond ◽

Neutron Scattering ◽

Density Functional ◽

Hydrogen Bond Network ◽

Functional Theory ◽

Methanol Mixture ◽

Bond Network

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A Density Functional Study for Hydrogen Bond Energy by Employing Real Space Grids

Chemistry Letters ◽

10.1246/cl.2000.222 ◽

2000 ◽

Vol 29 (3) ◽

pp. 222-223 ◽

Cited By ~ 30

Author(s):

Hideaki Takahashi ◽

Takumi Hori ◽

Tadafumi Wakabayashi ◽

Tomoshige Nitta

Keyword(s):

Hydrogen Bond ◽

Bond Energy ◽

Density Functional ◽

Real Space ◽

Functional Study ◽

Hydrogen Bond Energy ◽

Density Functional Study

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Density Functional Study of Hydrogen Bond Formation between Methanol and Organic Molecules Containing Cl, F, NH2, OH, and COOH Functional Groups

The Journal of Physical Chemistry A ◽

10.1021/jp204313f ◽

2011 ◽

Vol 115 (48) ◽

pp. 14054-14068 ◽

Cited By ~ 13

Author(s):

Stefan K. Kolev ◽

Petko St. Petkov ◽

Miroslav A. Rangelov ◽

Georgi N. Vayssilov

Keyword(s):

Hydrogen Bond ◽

Functional Groups ◽

Density Functional ◽

Organic Molecules ◽

Bond Formation ◽

Functional Study ◽

Hydrogen Bond Formation ◽

Density Functional Study

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A density functional study of the effect of orientation of hydrogen bond donation on the hyperfine couplings of benzosemiquinones: relevance to semiquinone–protein hydrogen bonding interactions in vivo

Chemical Physics Letters ◽

10.1016/s0009-2614(98)00571-5 ◽

1998 ◽

Vol 291 (3-4) ◽

pp. 367-374 ◽

Cited By ~ 16

Author(s):

Patrick J O'Malley

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hydrogen Bonding Interactions ◽

Hyperfine Couplings

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Density functional study of noncovalent catalysis of the Diels–Alder reaction by the neutral hydrogen bond donors thiourea and urea

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2006.02.020 ◽

2006 ◽

Vol 765 (1-3) ◽

pp. 45-52 ◽

Cited By ~ 12

Author(s):

Aiping Fu ◽

Walter Thiel

Keyword(s):

Hydrogen Bond ◽

Density Functional ◽

Neutral Hydrogen ◽

Alder Reaction ◽

Diels Alder ◽

Functional Study ◽

Density Functional Study ◽

Diels Alder Reaction ◽

Hydrogen Bond Donors

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Modification of Spin Density Distribution via Specific Hydrogen Bond Interactions: An Experimental, UHF, and Density Functional Study

Journal of the American Chemical Society ◽

10.1021/ja970801a ◽

1997 ◽

Vol 119 (29) ◽

pp. 6833-6836 ◽

Cited By ~ 2

Author(s):

Vincent M. Rotello

Keyword(s):

Hydrogen Bond ◽

Density Distribution ◽

Spin Density ◽

Density Functional ◽

Spin Density Distribution ◽

Functional Study ◽

Density Functional Study ◽

Hydrogen Bond Interactions

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How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of α-amino acids

Molecular Physics ◽

10.1080/00268976.2013.770174 ◽

2013 ◽

Vol 111 (20) ◽

pp. 3067-3076 ◽

Cited By ~ 2

Author(s):

Lavanya M. Ramaniah ◽

C. Kamal ◽

Rohidas J. Kshirsagar ◽

Aparna Chakrabarti ◽

Arup Banerjee

Keyword(s):

Amino Acids ◽

Hydrogen Bond ◽

Hydrogen Bonding ◽

Density Functional ◽

Intramolecular Hydrogen Bonding ◽

Low Energy ◽

Functional Study ◽

Density Functional Study ◽

Intramolecular Hydrogen

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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