Steric Effect: Partitioning in Atomic and Functional Group Contributions

Miquel Torrent-Sucarrat; Shubin Liu; Frank De Proft

doi:10.1021/jp8096583

Steric Effect: Partitioning in Atomic and Functional Group Contributions

The Journal of Physical Chemistry A ◽

10.1021/jp8096583 ◽

2009 ◽

Vol 113 (15) ◽

pp. 3698-3702 ◽

Cited By ~ 50

Author(s):

Miquel Torrent-Sucarrat ◽

Shubin Liu ◽

Frank De Proft

Keyword(s):

Steric Effect ◽

Functional Group ◽

Group Contributions

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Faculty Opinions recommendation of Non-additivity of functional group contributions in protein-ligand binding: a comprehensive study by crystallography and isothermal titration calorimetry.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.3205959.2891060 ◽

2010 ◽

Author(s):

John Ladbury

Keyword(s):

Ligand Binding ◽

Isothermal Titration Calorimetry ◽

Functional Group ◽

Titration Calorimetry ◽

Group Contributions ◽

Comprehensive Study

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Functional group contributions to the auger spectra of methyl cyanide and methyl isocyanide

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/0368-2048(86)80007-x ◽

1986 ◽

Vol 40 (1) ◽

pp. 69-83 ◽

Cited By ~ 3

Author(s):

R.R. Rye ◽

J.T. Yatess ◽

M.R. Albert

Keyword(s):

Functional Group ◽

Group Contributions ◽

Methyl Cyanide ◽

Methyl Isocyanide ◽

Auger Spectra

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Evaluation of Functional Group Contributions to Excess Volumetric Properties of Solvated Molecules

The Journal of Physical Chemistry B ◽

10.1021/jp984297n ◽

1999 ◽

Vol 103 (11) ◽

pp. 1982-1990 ◽

Cited By ~ 24

Author(s):

Daren M. Lockwood ◽

Peter J. Rossky

Keyword(s):

Functional Group ◽

Volumetric Properties ◽

Group Contributions ◽

Solvated Molecules

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Faculty Opinions recommendation of Functional group contributions to drug-receptor interactions.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.1168336.630506 ◽

2009 ◽

Author(s):

William Michne

Keyword(s):

Functional Group ◽

Group Contributions ◽

Receptor Interactions ◽

Drug Receptor

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Zero-Point Vibrational Effects on Proton Shieldings: Functional-Group Contributions from ab Initio Calculations

Journal of the American Chemical Society ◽

10.1021/ja004160m ◽

2001 ◽

Vol 123 (20) ◽

pp. 4826-4833 ◽

Cited By ~ 97

Author(s):

Kenneth Ruud ◽

Per-Olof Åstrand ◽

Peter R. Taylor

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Functional Group ◽

Zero Point ◽

Group Contributions

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A Computer Simulation of Functional Group Contributions to Free Energy in Water and a DPPC Lipid Bilayer

Biophysical Journal ◽

10.1016/s0006-3495(02)75553-7 ◽

2002 ◽

Vol 82 (4) ◽

pp. 2052-2066 ◽

Cited By ~ 27

Author(s):

Tian-xiang Xiang ◽

Bradley D. Anderson

Keyword(s):

Computer Simulation ◽

Free Energy ◽

Lipid Bilayer ◽

Functional Group ◽

Group Contributions

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Functional group contributions to drug-receptor interactions

Journal of Medicinal Chemistry ◽

10.1021/jm00378a021 ◽

1984 ◽

Vol 27 (12) ◽

pp. 1648-1657 ◽

Cited By ~ 343

Author(s):

P. R. Andrews ◽

D. J. Craik ◽

J. L. Martin

Keyword(s):

Functional Group ◽

Group Contributions ◽

Receptor Interactions ◽

Drug Receptor

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Non-additivity of Functional Group Contributions in Protein–Ligand Binding: A Comprehensive Study by Crystallography and Isothermal Titration Calorimetry

Journal of Molecular Biology ◽

10.1016/j.jmb.2010.02.007 ◽

2010 ◽

Vol 397 (4) ◽

pp. 1042-1054 ◽

Cited By ~ 107

Author(s):

Bernhard Baum ◽

Laveena Muley ◽

Michael Smolinski ◽

Andreas Heine ◽

David Hangauer ◽

...

Keyword(s):

Ligand Binding ◽

Isothermal Titration Calorimetry ◽

Functional Group ◽

Titration Calorimetry ◽

Group Contributions ◽

Comprehensive Study

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Progestin Permeation through Polymer Membranes IV: Mechanism of Steroid Permeation and Functional Group Contributions to Diffusion through Hydrogel Films

Journal of Pharmaceutical Sciences ◽

10.1002/jps.2600680814 ◽

1979 ◽

Vol 68 (8) ◽

pp. 970-975 ◽

Cited By ~ 48

Author(s):

G.M. Zentner ◽

J.R. Cardinal ◽

J. Feijen ◽

Suk‐Zu Song

Keyword(s):

Functional Group ◽

Polymer Membranes ◽

Group Contributions ◽

Hydrogel Films

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Water Makes the Difference: Rearrangement of Water Solvation Layer Triggers Non-additivity of Functional Group Contributions in Protein-Ligand Binding

ChemMedChem ◽

10.1002/cmdc.201200206 ◽

2012 ◽

Vol 7 (8) ◽

pp. 1423-1434 ◽

Cited By ~ 53

Author(s):

Adam Biela ◽

Michael Betz ◽

Andreas Heine ◽

Gerhard Klebe

Keyword(s):

Ligand Binding ◽

Functional Group ◽

Group Contributions ◽

The Difference

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