Experimental and theoretical elucidation of catalytic pathways in TiO2 -initiated prebiotic polymerization

Physical Chemistry Chemical Physics : PCCP
Giovanni BarcaroSusanna Monti

Abstract

The tendency of glycine to form polymer chains on a rutile(110) surface under wet/dry conditions (dry-wet cycles at high temperature) is studied through a conjunction of surface sensitive experimental techniques and sequential periodic multilevel calculations that mimics the experimental procedures with models of decreasing complexity and increasing accuracy. X-ray photoemission spectroscopy (XPS) and thermal desorption spectroscopy (TDS) experimentally confirmed that the dry-wet cycles lead to Gly polymerization on the oxide support. This was supported by all the theoretical characterizations. First, classical reactive molecular dynamics (MD) simulations based on the ReaxFF approach were used to reproduce the adsorption of the experimental glycine solution droplets sprayed onto an oxide support and to identify the most probable arrangement of the molecules that triggered the polymerization mechanisms. Then, quantum chemistry density functional tight binding (DF-TB) MDs and static density functional theory (DFT) calculations were carried out to further explore favorable configurations and to evaluate the energy barriers of the most promising reaction pathways for the peptide bond-formation reactions. The results confirmed the f...Continue Reading

References

Apr 15, 1990·Physical Review. B, Condensed Matter·D Vanderbilt
Jan 18, 2003·Chemistry : a European Journal·Alexander Wittkopp, Peter R Schreiner
Jun 8, 2007·Journal of the American Chemical Society·Albert RimolaPiero Ugliengo
Apr 10, 2008·The Journal of Chemical Physics·Daniel SheppardGraeme Henkelman
Sep 18, 2009·The Journal of Physical Chemistry. a·Vitaliy FeyerVincenzo Carravetta
Mar 20, 2010·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Ralf Tonner
Jul 30, 2010·Physical Chemistry Chemical Physics : PCCP·Dénes SzieberthXin Dong
Dec 21, 2010·The Journal of Physical Chemistry. B·Obaidur RahamanDouglas J Doren
Feb 18, 2011·Journal of Computational Chemistry·Daniel Sheppard, Graeme Henkelman
Aug 3, 2011·The Journal of Chemical Physics·Phillip S JohnsonF J Himpsel
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
Mar 1, 2012·Origins of Life and Evolution of the Biosphere : the Journal of the International Society for the Study of the Origin of Life·Uma Shanker Kamaluddin
Jun 30, 2012·Chemical Society Reviews·H James CleavesRobert Hazen
Apr 19, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Dmitri D Iarikov, William A Ducker
May 22, 2013·Langmuir : the ACS Journal of Surfaces and Colloids·Sung-Yup KimJames D Kubicki
Jun 8, 2013·Amino Acids·Maguy JaberJean-François Lambert
Jun 19, 2013·Physical Chemistry Chemical Physics : PCCP·Jean-François LambertLorenzo Stievano
Jul 5, 2013·The Journal of Physical Chemistry. a·A K MishraSurinder M Sharma
Jan 6, 2016·The Journal of Physical Chemistry Letters·Susanna MontiHans Ågren
Jul 31, 2016·Origins of Life and Evolution of the Biosphere : the Journal of the International Society for the Study of the Origin of Life·Norio KitadaiSatoru Nakashima

❮ Previous
Next ❯

Citations


❮ Previous
Next ❯

Methods Mentioned

BETA
X-ray
scanning electron microscopy

Software Mentioned

QE
ReaxFF
CP2K
Amsterdam ADF )

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.