Ribosomal RNA–Aminoglycoside Hygromycin B Interaction Energy Calculation within a Density Functional Theory Framework

2019 ◽  
Vol 123 (30) ◽  
pp. 6421-6429 ◽  
Author(s):  
Katyanna S. Bezerra ◽  
Umberto L. Fulco ◽  
Stephany C. Esmaile ◽  
José X. Lima Neto ◽  
Leonardo D. Machado ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Interaction Energy ◽  
Ribosomal Rna ◽  
Density Functional ◽  
Energy Calculation ◽  
Hygromycin B ◽  
Functional Theory ◽  
Theory Framework

scholarly journals Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

RSC Advances ◽  
2017 ◽  
Vol 7 (5) ◽  
pp. 2992-3002 ◽  
Author(s):  
Ram Swaroop ◽  
P. K. Ahluwalia ◽  
K. Tankeshwar ◽  
Ashok Kumar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Optoelectronic Properties ◽  
Functional Theory ◽  
Theory Framework ◽  
Blue Phosphorene

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework.

Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

2020 ◽  
Vol 22 (17) ◽  
pp. 9677-9684 ◽  
Author(s):  
Mehdi Ghambarian ◽  
Zahra Azizi ◽  
Mohammad Ghashghaee
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Functional Theory ◽  
Remarkable Improvement ◽  
Black Phosphorene ◽  
First Time ◽  
Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

Understanding the ML black box with simple descriptors to predict cluster–adsorbate interaction energy

2020 ◽  
Vol 44 (20) ◽  
pp. 8545-8553
Author(s):  
Sheena Agarwal ◽  
Shweta Mehta ◽  
Kavita Joshi
Keyword(s):  
Density Functional Theory ◽  
Interaction Energy ◽  
Density Functional ◽  
Black Box ◽  
Functional Theory ◽  
Properties Of Materials ◽  
Insight Into

Density functional theory (DFT) is currently one of the most accurate and yet practical theories used to gain insight into the properties of materials.

Molecular geometries and spectra of methyl pyropheophorbide-a pyrazole derivatives: a density functional theory study

2012 ◽  
Vol 16 (02) ◽  
pp. 218-226 ◽  
Author(s):  
Sang Joon Choe ◽  
Young Key Shim ◽  
Oyunbieg Galindev
Keyword(s):  
Density Functional Theory ◽  
Photodynamic Therapy ◽  
Interaction Energy ◽  
Density Functional ◽  
Time Dependent ◽  
Dual Function ◽  
Pyrazole Derivatives ◽  
Excitation Energies ◽  
Functional Theory ◽  
Pyropheophorbide A

Density functional theory (DFT) electronic structure calculations were performed to predict the geometries of the chlorin macrocycle core in methyl pyropheophorbide-a pyrazole derivatives (e.g. HPMPPa and PPMPPa). These compounds are new photosensitizer materials that possess the dual function activity in photodynamic therapy. We found that the geometries of the two compounds were nearly the same, and that substitution of the pyrazole moieties at C31 -position of methyl pyropheophorbide-a did not have significant effects on the geometries of the chlorin macrocycle core. Excitation energies and oscillator strengths were computed by time-dependent DFT. The time-dependent DFT spectrum of HPMPPa and PPMPPa were not affected by the pyrazole substituent. To determine the hydrophilic effect of photosensitizers, we calculated the interaction energy between photosensitizer and water, and observed that the interaction energy of HPMPPa was higher than that of PPMPPa. We found that the interaction energy with specific wavelength (Q-bands) is an important factor to consider in the development of photodynamic therapy.

scholarly journals Swelling of ionic microgel particles in the presence of excluded-volume interactions: a density functional approach

2016 ◽  
Vol 18 (7) ◽  
pp. 5372-5385 ◽  
Author(s):  
Arturo Moncho-Jordá ◽  
Joachim Dzubiella
Keyword(s):  
Density Functional Theory ◽  
Salt Concentration ◽  
Density Functional ◽  
Functional Approach ◽  
Excluded Volume ◽  
Local Concentration ◽  
Functional Theory ◽  
Monovalent Ions ◽  
Microgel Particles ◽  
Theory Framework

In this work a new density functional theory framework is developed to predict the salt-concentration dependent swelling state of charged microgels and the local concentration of monovalent ions inside and outside the microgel.

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