Cohesive properties of the crystalline phases of twenty proteinogenic α-aminoacids from first-principles calculations

2019 ◽  
Vol 21 (34) ◽  
pp. 18501-18515 ◽  
Author(s):  
Ctirad Červinka ◽  
Michal Fulem
Keyword(s):  
Amino Acid ◽  
Proton Transfer ◽  
First Principles ◽  
First Principles Calculations ◽  
Crystalline Phases ◽  
Proteinogenic Amino Acid ◽  
Cohesive Properties

Sublimation enthalpies and proton transfer energies are calculated with a fair accuracy from the first principles for the complete 20 proteinogenic amino acid set.

scholarly journals Non-covalent adsorption of amino acid analogues on noble-metal nanoparticles: influence of edges and vertices

2016 ◽  
Vol 18 (26) ◽  
pp. 17525-17533 ◽  
Author(s):  
Zak E. Hughes ◽  
Tiffany R. Walsh
Keyword(s):  
Amino Acid ◽  
Metal Nanoparticles ◽  
Noble Metal ◽  
First Principles ◽  
Functional Group ◽  
Noble Metal Nanoparticles ◽  
First Principles Calculations ◽  
Amino Acid Analogues

First-principles calculations on nanoscale-sized noble metal nanoparticles demonstrate that planes, edges and vertices show different noncovalent adsorption propensities depending on the adsorbate functional group.

Electric field effect on the ground state proton transfer in the H-bonded HBDI complex: an implication of the green fluorescent protein

RSC Advances ◽  
2014 ◽  
Vol 4 (51) ◽  
pp. 26543-26551 ◽  
Author(s):  
Baotao Kang ◽  
Hongguang Liu ◽  
Du-Jeon Jang ◽  
Jin Yong Lee
Keyword(s):  
Green Fluorescent Protein ◽  
Electric Field ◽  
Proton Transfer ◽  
Ground State ◽  
First Principles ◽  
Field Effect ◽  
Fluorescent Protein ◽  
Electric Field Effect ◽  
First Principles Calculations ◽  
Green Fluorescent

In this paper, first-principles calculations were performed regarding the electric field effect on the ground state proton transfer (GSPT) in the H-bonded p-hydroxybenzylideneimidazolidinone (HBDI) network that represents the active site of the green fluorescent protein (GFP).

Effect of Alloying Elements and Impurity (N) on Bulk and Grain Boundary Cohesion in Cr-Base Alloys

2015 ◽  
Vol 1119 ◽  
pp. 569-574 ◽  
Author(s):  
Victor Nikolaevich Butrim ◽  
Igor M. Razumovskii ◽  
A.G. Beresnev ◽  
A. Kartsev ◽  
Vsevolod I. Razumovskiy ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Base Alloy ◽  
Interatomic Bond ◽  
Strength Properties ◽  
First Principles Calculations ◽  
Alloying System ◽  
Segregation Behavior ◽  
Cohesive Properties ◽  
Theoretical Results

Effect of comprehensive alloying system (W, Ta, Nb, Mo, V, Hf, Ti, Zr, Ni) and impurity N on cohesive properties of the bulk and the special high-angle grain boundary (GB) Σ5 (210)[100] in Cr-base alloys, as well as segregation behavior of impurities at the GB and the (210) free surface are studied by first principles calculations. The analysis of the data obtained allows us to single out W, Ta as the best and nitrogen as the worst interatomic bond strengthening elements for both the bulk and GB in Cr-base alloys. To verify these theoretical results by means of experiment, we investigated an influence of W (up to 10 wt. %), and (Ta, Nb, Hf and Zr) on mechanical properties of Cr-base alloy. We observed an increasing of the strength properties due to W addition and increasing of the plasticity as a result of (Ta, Nb, Hf, Zr) adding.

scholarly journals New Cr-Ni-Base Alloy for High-Temperature Applications Designed on the Basis of First Principles Calculations

2018 ◽  
Vol 2018 ◽  
pp. 1-8 ◽  
Author(s):  
V. I. Razumovskiy ◽  
D. Scheiber ◽  
I. M. Razumovskii ◽  
V. N. Butrim ◽  
A. S. Trushnikova ◽  
...  
Keyword(s):  
High Temperature ◽  
First Principles ◽  
Base Alloy ◽  
Dual Phase ◽  
First Principles Calculations ◽  
Alloying Additions ◽  
Alloying System ◽  
Cohesive Properties ◽  
High Temperature Alloys ◽  
Ni Alloy

We use ab initio calculations to analyze the influence of 4d and 5d transition metal alloying elements on cohesive properties of the bulk and a representative grain boundary in Cr within the framework of the Rice–Thomson–Wang approach. The results obtained for Cr are combined with the analogous results for Ni to select Ta and Nb as promising alloying additions to dual-phase (α/γ) Cr-Ni-base high-temperature alloys. Ta and Nb are added to the alloying system of an existing alloy I (Cr-Ni-W-V-Ti) in an attempt to design a chemical composition of a new alloy II (Cr-Ni-W-V-Ti) + (Ta-Nb). Investigation of the microstructure of the Ta-bearing Cr-Ni-alloy reveals a Ta enrichment of large γ-areas near GBs in α-matrix that we consider as potency to increase the cohesive strength of GBs and the cohesive energy of the bulk in γ-phase. Mechanical testing of alloys I and II demonstrates that the alloy II has improved tensile strength and creep resistance at high temperatures.

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