Adsorption characteristics of amino acids on graphene and germanene using dispersion-corrected density functional theory

2021 ◽  
Vol 127 ◽  
pp. 114498
Author(s):  
Azadeh Ayatollahi ◽  
Mahmood Rezaee Roknabadi ◽  
Mohammad Behdani ◽  
Nasser Shahtahmassebi ◽  
Biplab Sanyal
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Adsorption Characteristics

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

scholarly journals Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

2020 ◽  
Vol 11 (6) ◽  
pp. 2256-2262
Author(s):  
Jo M. Pi ◽  
Martina Stella ◽  
Nathalie K. Fernando ◽  
Aaron Y. Lam ◽  
Anna Regoutz ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Core Level ◽  
Photoelectron Spectra ◽  
Functional Theory

Experimental and Theoretical Study of the First Vanadocene(IV) Complexes of α-Amino Acids Prepared from Vanadocene Dichloride

2004 ◽  
Vol 69 (4) ◽  
pp. 811-821 ◽  
Author(s):  
Jaromír Vinklárek ◽  
Hana Paláčková ◽  
Jan Honzíček
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Model Systems ◽  
Amino Groups ◽  
Aqueous Methanol ◽  
Functional Theory ◽  
Elemental Analyses ◽  
Vanadocene Dichloride

The first bioinorganic vanadocene(IV) complexes of α-amino acids ([Cp2V(aa)]Cl, Cp = η5-C5H5, aa = glycine, L-alanine, L-valine) were prepared by reaction of vanadocene dichloride ([Cp2VCl2]) and α-amino acids in aqueous methanol. Analogous cationic complexes with PF6- counterions were obtained by metathetical reactions of the chloride precursors with KPF6. These compounds are of great interest as model systems for the vanadocene moiety binding to proteins. All complexes have been characterized by elemental analyses and IR, Raman and EPR spectroscopies. On the basis of EPR spectra, a chelate in all the studied complexes was proposed, formed by the carboxylato and amino groups. This structure has also been confirmed by density functional theory (DFT) calculations.

scholarly journals Density functional theory-based investigation of HCN and NH3 formation mechanisms during phenylalanine pyrolysis

RSC Advances ◽  
2020 ◽  
Vol 10 (47) ◽  
pp. 28431-28436
Author(s):  
Baizhong Sun ◽  
Chuanqun Liu ◽  
Deyong Che ◽  
Hongpeng Liu ◽  
Shuai Guo
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Transfer ◽  
Formation Mechanisms ◽  
Functional Theory ◽  
Nh3 Formation

As sludge pyrolysis produces large amounts of toxic NH3 and HCN, many works have studied nitrogen transfer during this process, commonly employing amino acids as models of sludge protein.

scholarly journals Density-functional theory study of gramicidin A ion channel geometry and electronic properties

2013 ◽  
Vol 10 (89) ◽  
pp. 20130547 ◽  
Author(s):  
Milica Todorović ◽  
David R. Bowler ◽  
Michael J. Gillan ◽  
Tsuyoshi Miyazaki
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Ion Channel ◽  
Ground State ◽  
Density Functional ◽  
Gramicidin A ◽  
Linear Scaling ◽  
Side Chains ◽  
Functional Theory ◽  
Ground State Geometry

Understanding the mechanisms underlying ion channel function from the atomic-scale requires accurate ab initio modelling as well as careful experiments. Here, we present a density functional theory (DFT) study of the ion channel gramicidin A (gA), whose inner pore conducts only monovalent cations and whose conductance has been shown to depend on the side chains of the amino acids in the channel. We investigate the ground state geometry and electronic properties of the channel in vacuum, focusing on their dependence on the side chains of the amino acids. We find that the side chains affect the ground state geometry, while the electrostatic potential of the pore is independent of the side chains. This study is also in preparation for a full, linear scaling DFT study of gA in a lipid bilayer with surrounding water. We demonstrate that linear scaling DFT methods can accurately model the system with reasonable computational cost. Linear scaling DFT allows ab initio calculations with 10 000–100 000 atoms and beyond, and will be an important new tool for biomolecular simulations.

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