Showing posts with label Computational Chemistry. Show all posts
Showing posts with label Computational Chemistry. Show all posts
Tuesday, March 30, 2021
Wednesday, February 17, 2021
Thursday, February 4, 2021
Friday, January 1, 2021
Jan 01 Eugène Demarcay
Jan 01: Eugène Demarcay was born
In 1901 he used spectroscopy to analyse material that had been carefully separated from samarium magnesium nitrate and discovered the element europium (Eu). His specialist knowledge of spectroscopy also helped Marie Curie confirm she had discovered radium (Ra).
Wednesday, December 30, 2020
Saturday, November 21, 2020
Tuesday, November 17, 2020
Wednesday, November 11, 2020
Monday, June 29, 2020
Chlorothalonil
Chlorothalonil is an aromatic halogen compound, a member of the chloronitrile chemical family. It is a grayish to colorless crystalline solid which is odorless to slightly pungent. It is non-corrosive and stable in moderately alkaline or acidic aqueous solutions. Chlorothalonil's molecular weight is 265.89 g/mol. At high temperatures, this pesticide may decompose to emit hydrochloric acid.
Mol Name Chlorothalonil
Molweight 265.914
Monoisotopic Mass 263.881556
Clogp 3.7548
Clogs -6.106
H Acceptors 2
Total Surface Area 178.36
Relative Psa 0.15205
Polar Surface Area 47.58
Druglikeness -5.895
Tuesday, June 23, 2020
Chemoinformatics databases
Cheminformatics can be broadly defined as the field of solving chemical problems with computers.
In contrast to classic computational chemistry, the emphasis is on practical questions.
How can one represent molecules computationally, how can one compare them and predict their effects in biological systems?
Chemoinformatic methods are widely used in chemical industry, particulary in pharmaceutical and biotechnology research.
The techniques are also behind the terms "computer-aided molecular design" and "drug design" where one is often looking for molecules with specific biological properties.
Also beyond pharmaceutical research computational chemistry and chemoinformatics are widely applied, for example for the development of novel biotechnological processes and products.
Chemoinformatics databases gather resources on biochemically active compounds and their interactions
- Small molecule databases
- Natural compound databases
- Natural product databases
- Drug-drug interaction databases
- Secondary metabolite biosynthetic databases
- Chemical-transporter interaction databases
- ADME databases
- Bioactivity databases
- Adverse drug reactions databases
- Compound toxicity databases
- Drug pathways databases
- MicroRNA pharmacogenomic databases
- miRNA pharmacogenomic databases
- Toxicogenomics databases
- Pharmacogenetics databases
- Drug resistance databases
- Clinical trial databases
- RNA-ligand interactions databases
- Drug metabolism databases
- Drug sensitivity databases
- Drug repositioning databases
- Chemical structure databases
- Molecular simulation databases
- Organic chemistry reactions databases
Monday, June 22, 2020
How technology impact chemical industry?
Technology changing chemical industry
The latest technology is already changing the chemical industry. USD Computer modelling and big data,
even modern theory on industrial processes are having an impact.
how is technology being used by chemical manufacturing companies.
1. Cloud Storage
Significantly, cloud data storage enables massive cost savings and increased efficiencies and customer satisfaction.
2. Maintenance Analytics
By applying advanced analytics chemical manufacturers have begun to use their data to get the most out of their assets.
Predictive-maintenance systems can avoid problems that would remain unseen when using traditional techniques.
Simazine - Chemryt
Simazine is a selective pre-emergent herbicides used to control a wide variety of annual and perennial grasses and broadleaf weeds.Simazine has also been used to control weeds on turfgrass and as a non-selective form of weed control when used at higher rates on industrial sites.
When bermudagrass is mostly dormant, you can apply non-selective herbicides like glyphosate or glufosinate .
Simazine or flumioxazin will also offer post control of annual bluegrass
simazine and all other soil active herbicides are watered in within 48 hours of application in a way that does not cause movement off site or past target zone in soil.
Chemical Name - Simazine
Mol Weight - 201.66
Smiles - CCNc1nc(Cl)nc(NCC)n1
Mol Weight - 201.66
Smiles - CCNc1nc(Cl)nc(NCC)n1
Labels:
cheminformatics,
chemryt,
Computational Chemistry,
Molecules
Location:
Pune, Maharashtra, India
Wednesday, June 17, 2020
Saturday, May 16, 2020
Thursday, May 14, 2020
Friday, May 8, 2020
Tuesday, April 28, 2020
Monday, April 27, 2020
Saturday, April 25, 2020
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