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

1999 ◽  
Vol 103 (11) ◽  
pp. 1982-1990 ◽  
Author(s):  
Daren M. Lockwood ◽  
Peter J. Rossky
Keyword(s):  
Functional Group ◽  
Volumetric Properties ◽  
Group Contributions ◽  
Solvated Molecules

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

1986 ◽  
Vol 40 (1) ◽  
pp. 69-83 ◽  
Author(s):  
R.R. Rye ◽  
J.T. Yatess ◽  
M.R. Albert
Keyword(s):  
Functional Group ◽  
Group Contributions ◽  
Methyl Cyanide ◽  
Methyl Isocyanide ◽  
Auger Spectra

Steric Effect: Partitioning in Atomic and Functional Group Contributions

2009 ◽  
Vol 113 (15) ◽  
pp. 3698-3702 ◽  
Author(s):  
Miquel Torrent-Sucarrat ◽  
Shubin Liu ◽  
Frank De Proft
Keyword(s):  
Steric Effect ◽  
Functional Group ◽  
Group Contributions

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

2001 ◽  
Vol 123 (20) ◽  
pp. 4826-4833 ◽  
Author(s):  
Kenneth Ruud ◽  
Per-Olof Åstrand ◽  
Peter R. Taylor
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Functional Group ◽  
Zero Point ◽  
Group Contributions

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

2002 ◽  
Vol 82 (4) ◽  
pp. 2052-2066 ◽  
Author(s):  
Tian-xiang Xiang ◽  
Bradley D. Anderson
Keyword(s):  
Computer Simulation ◽  
Free Energy ◽  
Lipid Bilayer ◽  
Functional Group ◽  
Group Contributions

Functional group contributions to drug-receptor interactions

1984 ◽  
Vol 27 (12) ◽  
pp. 1648-1657 ◽  
Author(s):  
P. R. Andrews ◽  
D. J. Craik ◽  
J. L. Martin
Keyword(s):  
Functional Group ◽  
Group Contributions ◽  
Receptor Interactions ◽  
Drug Receptor

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

2010 ◽  
Vol 397 (4) ◽  
pp. 1042-1054 ◽  
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

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

1979 ◽  
Vol 68 (8) ◽  
pp. 970-975 ◽  
Author(s):  
G.M. Zentner ◽  
J.R. Cardinal ◽  
J. Feijen ◽  
Suk‐Zu Song
Keyword(s):  
Functional Group ◽  
Polymer Membranes ◽  
Group Contributions ◽  
Hydrogel Films

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

ChemMedChem ◽  
2012 ◽  
Vol 7 (8) ◽  
pp. 1423-1434 ◽  
Author(s):  
Adam Biela ◽  
Michael Betz ◽  
Andreas Heine ◽  
Gerhard Klebe
Keyword(s):  
Ligand Binding ◽  
Functional Group ◽  
Group Contributions ◽  
The Difference
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