Novel quinonediimines derived from amino acid-like structures 2: Characterization and DFT computational study of N,N′-bis(4′-l-phenylalaninyl)-1,4-quinonediimine

2012 ◽  
Vol 1022 ◽  
pp. 181-188 ◽  
Author(s):  
Lawrence T. Sein
Keyword(s):  
Amino Acid ◽  
Computational Study

Amino Acid Alanine Reactivity with the Fingerprint Reagent Ninhydrin. A Detailed Ab Initio Computational Study

2006 ◽  
Vol 51 (6) ◽  
pp. 1267-1275 ◽  
Author(s):  
Nicholas D.K. Petraco ◽  
Gloria Proni ◽  
Jennifer J. Jackiw ◽  
Anne-Marie Sapse
Keyword(s):  
Amino Acid ◽  
Ab Initio ◽  
Computational Study

scholarly journals A computational study of Trishomocubane amino acid dipeptide

2004 ◽  
Author(s):  
◽  
Poomani Penny Govender
Keyword(s):  
Amino Acid ◽  
Computational Study ◽  
Building Blocks ◽  
Conformational Space ◽  
Basis Set ◽  
Peptide Design ◽  
Helical Structures ◽  
Hartree Fock ◽  
C Terminus ◽  
Acetyl Group

4-amino-(D3)-trishomocubane-4-carboxylic acid (tris-amino acid) is a constrained a-amino acid residue that exhibits peculiar conformational characteristics. The aim of the present study is to provide a deeper understanding of these features, which can be used as a guide when chOOSing@shomocubane as suitable building blocks for peptide design. The Ca carbon of@ishomocubane forms part of the cyclic structure, and consequently a peptidic environment was simulated with an acetyl group on its N-terminus and a methyl amide group on its C-terminus. This study involved a complete exploration of the conformational profile of (Yishomocubane using computational techniques.The parm94 parametization of the AMBER oio forc@eld was used to explore the conformational space of the peptide,Q)\xEFshomocubane. The Ramachandran maps computed at the molecular mechanics level' with the parm94 forc@\xEFeld parameters compared reasonably with the corresponding maps computed at the Hartree Fock (HF) level, using the 6-31G* basis set. The results of this study revealed that the conformational profile of the @ishomocubane peptide can be characterized by four low energy regions, viz., C7ax, C7eq, 310 and al helical structures.

Thermodynamic and computational study of paracetamol in aqueous solutions of some sustainable amino acid-based ionic liquids

2021 ◽  
Vol 155 ◽  
pp. 106348
Author(s):  
Hemayat Shekaari ◽  
Behrang Golmohammadi ◽  
Saeid Faraji ◽  
Masumeh Mokhtarpour ◽  
Asma Sadrmousavi ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Amino Acid ◽  
Aqueous Solutions ◽  
Computational Study

Chiral Recognition of Amino Acid Enantiomers by a Crown Ether: Chiroptical IR-VCD Response and Computational Study

2013 ◽  
Vol 117 (32) ◽  
pp. 9362-9370 ◽  
Author(s):  
Juan Ramón Avilés-Moreno ◽  
María Mar Quesada-Moreno ◽  
Juan Jesús López-González ◽  
Bruno Martínez-Haya
Keyword(s):  
Amino Acid ◽  
Crown Ether ◽  
Chiral Recognition ◽  
Computational Study ◽  
Amino Acid Enantiomers
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