Computational study of conformational preferences of thioamide-containing azaglycine peptides

2003 ◽  
Vol 25 (2) ◽  
pp. 169-178 ◽  
Author(s):  
Ho-Jin Lee ◽  
Jong Hyun Kim ◽  
Hee Jung Jung ◽  
Kun-Young Kim ◽  
Eun-Jung Kim ◽  
...  
Keyword(s):  
Computational Study ◽  
Conformational Preferences

Computational study on the conformational preferences in nateglinide

2011 ◽  
Vol 25 (8) ◽  
pp. 649-657 ◽  
Author(s):  
Vaibhav Jain ◽  
Devendra Kumar Dhaked ◽  
Yoganjaneyulu Kasetti ◽  
P. V. Bharatam
Keyword(s):  
Computational Study ◽  
Conformational Preferences

scholarly journals Understanding the Conformational Preference of Propeller-shaped Polycyclic Aromatic Hydrocarbons

2021 ◽  
Author(s):  
Alex van der Ham ◽  
Thomas Hansen ◽  
Hermen S. Overkleeft ◽  
Dmitri V. Filippov ◽  
Grégory F. Schneider ◽  
...  
Keyword(s):  
Aromatic Hydrocarbons ◽  
Computational Study ◽  
Chemical Properties ◽  
Strain Analysis ◽  
Conformational Preference ◽  
The Core ◽  
Physico Chemical ◽  
Conformational Preferences ◽  
Polycyclic Aromatic ◽  
Unique Method

The physico-chemical properties of chiral propeller-shaped PAHs (propellerenes) are strongly dependent on their conformational behavior. A sound, physical model to understand why propellerenes exhibit a conformation preference for either a C2 or D3 conformation that moves beyond a phenomenological explanation is needed. We have therefore performed a computational study to rationalize the conformational preference of propellerenes. Using an activation strain analysis approach, we find that the conformational preference of propellerenes is ultimately determined by the flexibility of the wings. When wings are relatively flexible, as is the case for ortho-substituted propellerenes, a favorable contraction of the radial bonds connecting the core and the propellerene wings is possible, and the more distorted C2 conformation will be preferred. The more rigid wings of benzenoid propellerenes, on the other hand, cannot deform sufficiently, and will therefore always adopt a D3 conformation. Our approach represents a unique method to pinpoint the conformational preferences of propellerenes, and, in principle, any sterically congested molecule.

A computational study of the molecular structures, conformational preferences and anomeric effects in mono- and bisaminophosphanes

1998 ◽  
Vol 445 (1-3) ◽  
pp. 303-309 ◽  
Author(s):  
Alexander V. Belyakov ◽  
Arne Haaland ◽  
Dmitry J. Shorokhov ◽  
Vasili I. Sokolov ◽  
Ole Swang
Keyword(s):  
Computational Study ◽  
Molecular Structures ◽  
Conformational Preferences ◽  
Anomeric Effects

Computational study of the conformational preferences of the(R)-8-amino-pentacyclo[5.4.0.02,6.03,10.05,9] undecane-8-carboxylic acid monopeptide

2004 ◽  
Vol 10 (5) ◽  
pp. 274-284 ◽  
Author(s):  
Krishna Bisetty ◽  
Jesus Gomez-Catalan ◽  
Carlos Aleman ◽  
Ernest Giralt ◽  
Hendrik G. Kruger ◽  
...  
Keyword(s):  
Carboxylic Acid ◽  
Computational Study ◽  
Conformational Preferences

scholarly journals Computational study of acylphloroglucinols: an investigation with many branches

2019 ◽  
Vol 91 (4) ◽  
pp. 597-607
Author(s):  
Liliana Mammino
Keyword(s):  
Computational Study ◽  
Biological Activities ◽  
Broad Class ◽  
Intramolecular Hydrogen Bonding ◽  
Molecular Structures ◽  
Lead Compounds ◽  
Current Review ◽  
Conformational Preferences ◽  
Intramolecular Hydrogen ◽  
Molecular Bases

Abstract Acylphloroglucinols (ACPLs) are a broad class of compounds structurally derived from phloroglucinol and characterised by the presence of a CRO group. They are interesting for their biological activities and their potentialities as lead compounds in drug development. The current review considers a series of works which, altogether, sum up to a systematic computational study of ACPLs in vacuo and in three solvents – chloroform, acetonitrile and water. An initial set of studies, focusing on ACPLs as a class and utilising an adequately representative selection of molecules, identified patterns in the conformational preferences and molecular properties of ACPLs, which appear valid for the whole class or for specific subclasses such as monomeric ACPLs, dimeric ACPLs, ACPLs with substituents containing C=C double bonds, etc. The validity of the identified patterns was further verified through the study of additional and significantly different ACPL molecules, as well as other molecular structures containing ACPL units. Furthermore, the computational study of ACPLs proved interesting for the insights into the factors stabilising their conformers, first of all intramolecular hydrogen bonding, which plays dominant roles in determining conformational preferences and energetics. The current review outlines the objectives, approaches and main results of these studies. The obtained information may be relevant for further studies aimed at a better understanding of the molecular bases of the biological activities of ACPLs.

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