scholarly journals Self-pairing of 1-methylthymine mediated by two and three Ag(i) ions: a gas phase study using infrared dissociation spectroscopy and density functional theory

2016 ◽  
Vol 18 (12) ◽  
pp. 8491-8501 ◽  
Author(s):  
Yevgeniy Nosenko ◽  
Christoph Riehn ◽  
Gereon Niedner-Schatteburg
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Base Pairs ◽  
Functional Theory ◽  
Metal Base ◽  
Phase Study

Metal base pairs comprised of silver dimer or trimer and two thymines were studied by IR dissociation spectroscopy and density functional theory.

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

2017 ◽  
Vol 19 (26) ◽  
pp. 16969-16978 ◽  
Author(s):  
Trevor A. Hamlin ◽  
Jordi Poater ◽  
Célia Fonseca Guerra ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Model Systems ◽  
Structure Stability ◽  
Implicit Solvation ◽  
Base Pairs ◽  
Functional Theory ◽  
Dna Base ◽  
Dna Base Pairs

We have computationally analyzed a comprehensive series of Watson–Crick and mismatched B-DNA base pairs, in the gas phase and in several solvents, including toluene, chloroform, ammonia, methanol and water, using dispersion-corrected density functional theory and implicit solvation.

Exploring chemistry features of favipiravir in octanol/water solutions

2021 ◽  
pp. 1-12
Author(s):  
Halimeh Rajabzadeh ◽  
Ayla Sharafat ◽  
Maryam Abbasi ◽  
Maryam Eslami Gharaati ◽  
Iraj Alipourfard
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Partition Coefficients ◽  
Density Functional ◽  
Water Solution ◽  
Peptide Group ◽  
Functional Theory ◽  
Water Solutions ◽  
Group Rotations ◽  
Heterocyclic Structure

Favipiravir (Fav) has become a well-known drug for medication of patients by appearance of COVID-19. Heterocyclic structure and connected peptide group could make changes for Fav yielding different features from those required features. Therefore, it is indeed a challenging task to prepare a Fav compound with specific features of desired function. In this work, existence of eight Fav structures by tautomeric formations and peptide group rotations were obtained using density functional theory (DFT) optimization calculations. Gas phase, octanol solution, and water solution were employed to show impact of solution on features of Fav besides obtaining partition coefficients (LogP) for Fav compounds. Significant impacts of solutions were seen on features of Fav with the obtained LogP order: Fav-7 >  Fav-8 >  Fav-4 >  Fav-3 >  Fav-2 >  Fav-5 >  Fav-1 >  Fav-6. As a consequence, internal changes yielded significant impacts on features of Fav affirming its carful medication of COVID-19 patients.

scholarly journals Lattice Location of Deuterium in Plasma and Gas Charged Mg Doped GaN

1999 ◽  
Vol 595 ◽  
Author(s):  
W. R. Wampler ◽  
J. C. Barbour ◽  
C. H. Seager ◽  
S. M. Myers ◽  
A. F. Wright ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Lattice Relaxation ◽  
Functional Approach ◽  
Functional Theory ◽  
Ion Channeling ◽  
Total Energies ◽  
Lattice Locations ◽  
Mg Doped

AbstractWe have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced by exposure to gas phase or ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Results of channeling measurements are compared with channeling simulations for hydrogen at lattice locations predicted by density functional theory.

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