A water-soluble fluorescent sensor for the quick discrimination of H2O and D2O by notable signal outputs and the real-time monitor food spoilage in a non-contact mode

2021 ◽  
Author(s):  
Shengjun Zhang ◽  
Zhao Li ◽  
Bo Zhang ◽  
Dong Fenghao ◽  
Bingyang Han ◽  
...  
Keyword(s):  
Physical Properties ◽  
Real Time ◽  
Organic Molecules ◽  
Fluorescent Sensor ◽  
Cost Effective ◽  
Water Soluble ◽  
Food Spoilage ◽  
Contact Mode ◽  
Small Organic Molecules ◽  
Similar Chemical

Due to the very similar chemical and physical properties, D2O and H2O cannot be discriminated easily by convenient and cost-effective way. Up to now, small organic molecules with active deprotonating...

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

ANCORSTEEL 4300

Alloy Digest ◽  
2009 ◽  
Vol 58 (11) ◽  
Keyword(s):  
Fracture Toughness ◽  
Physical Properties ◽  
Tensile Properties ◽  
Cost Effective ◽  
Heat Treating ◽  
Effective Alternative ◽  
Powder Metal ◽  
Secondary Processing ◽  
Cost Effective Alternative

Abstract Ancorsteel 4300 alloy ferrous powder simulates wrought steel compositions and is a cost-effective alternative to alloys requiring secondary processing. This datasheet provides information on composition, physical properties, hardness, and tensile properties as well as fracture toughness. It also includes information on heat treating and powder metal forms. Filing Code: SA-611. Producer or source: Hoeganaes Corporation.

REVIEW : KARAKTERISTIK FISIK DAN DAYA IRITASI MINYAK ATSIRI BUNGA CENGKEH (Syzygium aromaticum) DALAM BEBERAPA TIPE BASIS SEBAGAI ANTI-INFLAMASI

2020 ◽  
Vol 5 (2) ◽  
pp. 364-375
Author(s):  
Amraini Amelia ◽  
◽  
Nining Sugihartini ◽  
Hari Susanti ◽  
Keyword(s):  
Essential Oil ◽  
Physical Properties ◽  
Research Method ◽  
Water Soluble ◽  
Syzygium Aromaticum ◽  
Absorption Properties ◽  
Inflammatory Drugs ◽  
Clove Essential Oil ◽  
Soluble Base ◽  
Essential Oil Formulations

This review aims to determine the types of bases that can be used every day, which are effective and efficient as anti-inflammatory drugs. The research method used was to review the development of clove essential oil formulations that have been carried out using various concentrations of various types of bases including M / A type cream, A / M type cream, water soluble base, lotion, emulgel, hydrocarbons, hydrogels and absorbents. The recommended formulation is type M / A cream with a concentration of 5% clove flower essential oil. The types of bases studied were M / A cream, type A / M cream, water soluble base, lotion, emulgel, hydrocarbons, hydrogels and absorption properties which had good physical properties and did not irritate the skin of the test animals. This review refers to several national and international journals released in the last ten years, from 2010 to 2020.

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