Evaluating the Efficacy of Amino Acids as CO2Capturing Agents: A First Principles Investigation

2011 ◽  
Vol 45 (19) ◽  
pp. 8582-8588 ◽  
Author(s):  
M. Althaf Hussain ◽  
Yarasi Soujanya ◽  
G. Narahari Sastry
Keyword(s):  
Amino Acids ◽  
First Principles

scholarly journals First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

2016 ◽  
Vol 3 (1) ◽  
Author(s):  
Matti Ropo ◽  
Markus Schneider ◽  
Carsten Baldauf ◽  
Volker Blum
Keyword(s):  
Amino Acids ◽  
First Principles ◽  
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scholarly journals First-Principles Calculations on the Adsorption Behavior of Amino Acids on a Titanium Carbide MXene

2020 ◽  
Vol 3 (9) ◽  
pp. 5913-5921 ◽  
Author(s):  
José D. Gouveia ◽  
Gerard Novell-Leruth ◽  
Pedro M. L. S. Reis ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
...  
Keyword(s):  
Amino Acids ◽  
Titanium Carbide ◽  
First Principles ◽  
Adsorption Behavior ◽  
First Principles Calculations

scholarly journals Native like helices in a specially designed β peptide in the gas phase

2015 ◽  
Vol 17 (7) ◽  
pp. 5376-5385 ◽  
Author(s):  
Franziska Schubert ◽  
Kevin Pagel ◽  
Mariana Rossi ◽  
Stephan Warnke ◽  
Mario Salwiczek ◽  
...  
Keyword(s):  
Amino Acids ◽  
Gas Phase ◽  
First Principles ◽  
Open Chain ◽  
Gas Phase Spectroscopy

First principles simulations and gas phase spectroscopy suggest equilibrium of helices for an oligomer of open chain β amino acids.

scholarly journals Fidelity of seryl-tRNA synthetase to binding of natural amino acids from HierDock first principles computations

2006 ◽  
Vol 19 (5) ◽  
pp. 195-203 ◽  
Author(s):  
Christopher L. McClendon ◽  
Nagarajan Vaidehi ◽  
Victor Wai Tak Kam ◽  
Deqiang Zhang ◽  
William A. Goddard
Keyword(s):  
Amino Acids ◽  
First Principles ◽  
Trna Synthetase ◽  
Natural Amino Acids

Structural and energetic properties ofα-amino acids: a first principles density functional study

2008 ◽  
Vol 106 (19) ◽  
pp. 2289-2300 ◽  
Author(s):  
Shyam Kishor ◽  
Suman Dhayal ◽  
Manjula Mathur ◽  
Lavanya M. Ramaniah
Keyword(s):  
Amino Acids ◽  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Energetic Properties

Combined First-Principles Computational and Experimental Multinuclear Solid-State NMR Investigation of Amino Acids

2005 ◽  
Vol 109 (31) ◽  
pp. 6960-6969 ◽  
Author(s):  
Christel Gervais ◽  
Ray Dupree ◽  
Kevin J. Pike ◽  
Christian Bonhomme ◽  
Mickaël Profeta ◽  
...  
Keyword(s):  
Amino Acids ◽  
Solid State ◽  
First Principles ◽  
Solid State Nmr
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