Mechanistic details of amino acid catalyzed two-component Mannich reaction: experimental study backed by density functional calculations

Amino Acids ◽  
2019 ◽  
Vol 51 (10-12) ◽  
pp. 1609-1621 ◽  
Author(s):  
Dixita Rani ◽  
Lalita Thakur ◽  
Mayank Khera ◽  
Neetu Goel ◽  
Jyoti Agarwal
Keyword(s):  
Experimental Study ◽  
Amino Acid ◽  
Mannich Reaction ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Two Component ◽  
Acid Catalyzed

Two-Component Density Functional Calculations of Positron Lifetimes for Band-Gap Crystals

2008 ◽  
Vol 47 (4) ◽  
pp. 2213-2216 ◽  
Author(s):  
Atsushi Nakamoto ◽  
Mineo Saito ◽  
Takahiro Yamasaki ◽  
Masakuni Okamoto ◽  
Tomoyuki Hamada ◽  
...  
Keyword(s):  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Two Component ◽  
Positron Lifetimes

Acid catalyzed first dehydration of glycerol at the secondary site: The effect of glycerol conformation

2014 ◽  
Vol 13 (02) ◽  
pp. 1450016
Author(s):  
Xufeng Lin ◽  
Yuanyuan Qu ◽  
Yanyan Xi ◽  
Chenguang Liu
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Reaction Rate ◽  
The Other ◽  
Reaction Pathways ◽  
Secondary Site ◽  
Parallel Reaction ◽  
Direct Formation ◽  
One Step ◽  
Acid Catalyzed

The first dehydration of protonated glycerol taking place at its secondary site was investigated by density functional calculations by considering different conformations of glycerol. Five parallel reaction pathways via different conformers of protonated glycerol were found. One of these pathways leads to a direct formation of protonated 3-hydroxylpropanal (HPA), another one of these pathways produces protonated glycidol, and the other three produce protonated 3-hydroxy-1,1-propanediol (HPD). One of these pathways producing protonated HPD was found to have obviously larger relative reaction rate than other pathways. The dehydration of protonated HPD to afford protonate HPA requires a rather low reaction barrier (12 kcal/mol). These results show that the production of HPA via a stepwise process with protonated HPD as a key intermediate, is energetically favorable than via a one-step concerted process producing HPA.

Design rules for metal binding biomolecules: understanding of amino acid adsorption on platinum crystallographic facets from density functional calculations

2015 ◽  
Vol 17 (6) ◽  
pp. 4193-4198 ◽  
Author(s):  
Sathish Kumar Ramakrishnan ◽  
Marta Martin ◽  
Thierry Cloitre ◽  
Lucyna Firlej ◽  
Csilla Gergely
Keyword(s):  
Amino Acids ◽  
Amino Acid ◽  
Metal Binding ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Specific Binding ◽  
Design Rules ◽  
Preferential Adsorption ◽  
Crystallographic Facets

Facet specific binding of peptides to platinum can be explained by the preferential adsorption of the composing amino acids.

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