Works (10)
Updated: July 29th, 2023 21:15
2021 journal article
Investigation of THz Absorptive Signatures in Opioids
APPLIED SCIENCES-BASEL, 12(1).
author keywords: sensing; opioids; fentanyl; oxycodone; molecular dynamics modeling; spectroscopy; THz
open access via www.mdpi.com (publisher PDF)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: January 24, 2022
2020 article
An investigation of THz label-free opioid sensing
2020 45TH INTERNATIONAL CONFERENCE ON INFRARED, MILLIMETER, AND TERAHERTZ WAVES (IRMMW-THZ).
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: July 26, 2021
2017 journal article
Experimental and Theoretical Study of Strong Low-Terahertz Absorption of Thymine
JOURNAL OF INFRARED MILLIMETER AND TERAHERTZ WAVES, 38(12), 1521–1529.
author keywords: Nucleobases; Spectroscopy; Optical phonon; Molecular simulation; Bound water molecules
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2013 journal article
Terahertz Spectra of Biotin Based on First Principle, Molecular Mechanical, and Hybrid Simulations
IEEE TRANSACTIONS ON TERAHERTZ SCIENCE AND TECHNOLOGY, 3(4), 357–362.
author keywords: Biotin; first principle; hybrid; terahertz (THZ)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2013 journal article
Terahertz Spectra of Biotin Based on First Principle, Molecular Mechanical, and Hybrid Simulations
IEEE JOURNAL OF BIOMEDICAL AND HEALTH INFORMATICS, 17(4), 768–773.
author keywords: Biotin; first principle; hybrid; terahertz (THZ)
MeSH headings : Biotin / chemistry; Computer Simulation; Models, Molecular; Polyethylene / chemistry; Terahertz Spectroscopy / methods
TL;DR:
The influence of the polyethylene (PE) matrix embedment on the THz spectra of biotin at the nanoscale was studied using the developed hybrid DFT/molecular mechanical approach, which reflects a dynamic interaction between biotin and a surrounding PE cavity.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2012 journal article
Analysis of Electronic Structure, Binding, and Vibrations in Biotin-Streptavidin Complexes Based on Density Functional Theory and Molecular Mechanics
JOURNAL OF PHYSICAL CHEMISTRY B, 117(1), 25–37.
MeSH headings : Biotin / chemistry; Models, Molecular; Molecular Structure; Streptavidin / chemistry
TL;DR:
In this work, the biotin-streptavidin complex was studied with density functional theory (DFT), molecular mechanical methods, and a hybrid DFT/MM approach in order to obtain the theoretical predictions for electronic structures, binding, optical transitions, harmonic vibrations, and absorption spectra.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
2010 journal article
Efficient Parallel Computation of Molecular Potential Energy Surfaces for the Study of Light-Induced Transition Dynamics in Multiple Coordinates
IEEE TRANSACTIONS ON NANOTECHNOLOGY, 10(1), 70–74.
author keywords: Algorithm design and analysis; chemical sensors; 1H NMR; nanoelectonics; stibenes; UV-vis spectroscopy
TL;DR:
The research reported here will address the development of parallel computational algorithms that allow for the highly efficient study of molecular conformational dynamics over multiple numbers of multidimensional energy surfaces and will allow researchers to efficiently explore the light-induced conformation dynamics associated with complex biomolecules.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2010 journal article
First Principle Study of the Terahertz and Far-Infrared Spectral Signatures in DNA Bonded to Silicon Nanodots
IEEE SENSORS JOURNAL, 10(3), 585–598.
author keywords: Ab initio; DNA; nano; terahertz
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2010 journal article
Hybrid Ab Initio/Empirical Modeling of the Conformations and Light-Induced Transitions in Stilbene-Derivatives Bonded to DNA
IEEE TRANSACTIONS ON NANOTECHNOLOGY, 9(5), 565–574.
author keywords: Bioelectronic sensing; DNA; stilbene; terahertz (THz)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: Web Of Science
Added: August 6, 2018
2010 journal article
Influence of Environment on Terahertz Spectra of Biological Molecules
JOURNAL OF PHYSICAL CHEMISTRY B, 114(38), 12349–12357.
MeSH headings : DNA, Bacterial / chemistry; Escherichia coli / chemistry; Lipoproteins / chemistry; Models, Molecular; Molecular Dynamics Simulation; Terahertz Spectroscopy; Thioredoxins / chemistry
TL;DR:
The obtained results indicate that structural changes introduced by chemical reactions and molecule associations can strongly affect terahertz spectra, causing significant changes in absorption peak intensities and shifts in peak positions.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
7. Affordable and Clean Energy
(OpenAlex)
Source: Web Of Science
Added: August 6, 2018
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