Hydrogen Bonding Models: Their Relevance to Molecular Modeling

1996 ◽  
pp. 119-141 ◽  
Author(s):  
Paola Gilli ◽  
Valeria Ferretti ◽  
Gastone Gilli
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Modeling

scholarly journals Sugar-derived oxazolone pseudotetrapeptide as γ-turn inducer and anion-selective transporter

2019 ◽  
Vol 15 ◽  
pp. 2419-2427
Author(s):  
Sachin S Burade ◽  
Sushil V Pawar ◽  
Tanmoy Saha ◽  
Navanath Kumbhar ◽  
Amol S Kotmale ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Amino Acid ◽  
Molecular Modeling ◽  
Intramolecular Cyclization ◽  
Membered Ring ◽  
Conformational Study ◽  
Oxazole Ring ◽  
Solution State ◽  
Modeling Studies ◽  
Molecular Modeling Studies

The intramolecular cyclization of a C-3-tetrasubstituted furanoid sugar amino acid-derived linear tetrapeptide afforded an oxazolone pseudo-peptide with the formation of an oxazole ring at the C-terminus. A conformational study of the oxazolone pseudo-peptide showed intramolecular C=O···HN(II) hydrogen bonding in a seven-membered ring leading to a γ-turn conformation. This fact was supported by a solution-state NMR and molecular modeling studies. The oxazolone pseudotetrapeptide was found to be a better Cl−-selective transporter for which an anion–anion antiport mechanism was established.

Molecular Modeling of Hydrogen Bonding Fluids: Phase Behavior of Industrial Fluids

2012 ◽  
pp. 567-579
Author(s):  
Stefan Eckelsbach ◽  
Martin Bernreuther ◽  
Cemal Engin ◽  
Gabriela Guevara-Carrion ◽  
Yow-Lin Huang ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Modeling ◽  
Phase Behavior

A Receptor Interaction Model for Phenylcarbamate Local Anesthetics

1995 ◽  
Vol 50 (9-10) ◽  
pp. 708-714
Author(s):  
V. Kettmann ◽  
J. Sivý
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Modeling ◽  
Local Anesthetics ◽  
Phenyl Ring ◽  
Interaction Model ◽  
Receptor Site ◽  
Receptor Interaction ◽  
Conformationally Constrained ◽  
Ammonium Group ◽  
Pharmacological Data

Abstract We report here a molecular modeling study of selected conformationally constrained phenylcarbamate local anesthetics in relation to the available pharmacological data that enabled us to develop a receptor-interaction model for this class of drugs. The validity of the model was confirmed on other semirigid analogues prepared for this study. The results suggest that the phenyl ring is most likely involved in a stacking interaction with a complementary receptor site and the tertiary ammonium group is capable of both hydrogen bonding and lipophilic interactions.

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