Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell.

Chemical Science
Brad A SteeleMatthew P Kroonblawd

Abstract

Mechanochemistry of glycine under compression and shear at room temperature is predicted using quantum-based molecular dynamics (QMD) and a simulation design based on rotational diamond anvil cell (RDAC) experiments. Ensembles of high throughput semiempirical density functional tight binding (DFTB) simulations are used to identify chemical trends and bounds for glycine chemistry during rapid shear under compressive loads of up to 15.6 GPa. Significant chemistry is found to occur during compressive shear above 10 GPa. Recovered products consist of small molecules such as water, structural analogs to glycine, heterocyclic molecules, large oligomers, and polypeptides including the simplest polypeptide glycylglycine at up to 4% mass fraction. The population and size of oligomers generally increases with pressure. A number of oligomeric polypeptide precursors and intermediates are also identified that consist of two or three glycine monomers linked together through C-C, C-N, and/or C-O bridges. Even larger oligomers also form that contain peptide C-N bonds and exhibit branched structures. Many of the product molecules exhibit one or more chiral centers. Our simulations demonstrate that athermal mechanical compressive shearing of gly...Continue Reading

References

Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Apr 12, 2001·Origins of Life and Evolution of the Biosphere : the Journal of the International Society for the Study of the Origin of Life·J G BlankR E Winans
Jul 26, 2002·Natural Product Reports·Mark A Sephton
Jan 1, 1953·Advances in Protein Chemistry·H BORSOOK
Dec 31, 2005·Physical Review Letters·Xiaofei WangRoberto Car
Jan 25, 2006·Proceedings of the National Academy of Sciences of the United States of America·Alfredo A CorreaGiulia Galli
Oct 10, 2006·Physical Review Letters·Anders M N NiklassonMatt Challacombe
Mar 6, 2007·Origins of Life and Evolution of the Biosphere : the Journal of the International Society for the Study of the Origin of Life·Shohei OharaHiromoto Nakazawa
Apr 20, 2007·Chemistry & Biodiversity·André Brack
Jun 15, 2007·The Journal of Physical Chemistry. a·B AradiTh Frauenheim
Jun 4, 2008·Physical Review Letters·Anders M N Niklasson
Apr 18, 2009·Astrobiology·Kono H LemkeDennis K Bird
May 7, 2009·Proceedings of the National Academy of Sciences of the United States of America·Hao ZhangJames A Warren
Jun 11, 2009·The Journal of Chemical Physics·Anders M N NiklassonValery Weber
Sep 4, 2009·Journal of the American Chemical Society·Eduard SchreinerDominik Marx
Feb 18, 2010·Proceedings of the National Academy of Sciences of the United States of America·Philippe Schmitt-KopplinNorbert Hertkorn
Mar 20, 2010·Cold Spring Harbor Perspectives in Biology·Sandra Pizzarello, Everett Shock
Oct 23, 2010·Nature Chemistry·Nir GoldmanAmitesh Maiti
Aug 3, 2011·The Review of Scientific Instruments·Jennifer A Ciezak, Timothy A Jenkins
Sep 6, 2011·Chemical Society Reviews·Stuart L JamesDaniel C Waddell
Jun 13, 2012·Chemical Society Reviews·Grégoire DangerRobert Pascal
Nov 7, 2012·Proceedings of the National Academy of Sciences of the United States of America·Cheng JiYanzhang Ma
May 4, 2013·The Journal of Physical Chemistry. a·Nir Goldman, Isaac Tamblyn
Jul 6, 2014·The Journal of Physical Chemistry. B·Eric Van DornshuldGregory S Tschumper
Nov 21, 2014·Nature Chemistry·Lee-Ping WangTodd J Martínez
Nov 18, 2015·Journal of Chemical Theory and Computation·Nir GoldmanLucas Koziol
Mar 16, 2018·Journal of Chemical Theory and Computation·Matthew P KroonblawdNir Goldman
Nov 30, 2018·The Journal of Physical Chemistry. B·Matthew P KroonblawdJames P Lewicki
Jul 1, 2019·The Journal of Chemical Physics·E MartínezM J Cawkwell
Jun 6, 2020·Physical Review Letters·Matthew P Kroonblawd, Laurence E Fried

❮ Previous
Next ❯

Citations

Jun 25, 2021·Frontiers in Chemistry·Adam A L MichalchukVladimir V Boldyrev
Mar 12, 2021·The Journal of Physical Chemistry Letters·Brenden W HamiltonAlejandro Strachan
Mar 27, 2021·Angewandte Chemie·Tomislav StolarJosé G Hernández

❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray

Software Mentioned

DFTB
LAMMPS

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.