Category: Chemistry

"Computers in Chemistry" ACS National Meeting - Free recorded webinars

7/15/2016

Over 200 recorded oral presentations from the 251st ACS National Meeting held in San Diego, CA are available at ACS Presentations on Demand.

The theme of this meeting was "Computers in Chemistry" so, the plenary session focused on Computational (Bio-)Chemistry achievements from world leaders in the field: Dr. George C. Schatz, Dr. Sharon Hammes-Schiffer, Dr. David Baker, and Dr. William L. Jorgensen.

Even if you missed the meeting, you can't miss these lectures available below!

William L. Jorgensen
30 years of free energy perturbation theory: From free energies of hydration to drug discovery

David Baker
Post-evolutionary biology: Design of novel protein structures, functions and assemblies

George C. Schatz
Using self-assembly to make functional materials: Computational perspectives

Sharon Hammes-Schiffer
Proton-coupled electron transfer in catalysis and energy conversion

Also:
Among the recordings from San Diego are the Kavli Foundation Lecture Series: Innovations in Chemistry (Dr. Emily Carter) and Emerging Leader in Chemistry (Dr. Rommie Amaro), speaking on

Computing cures: Enabling chemical discovery through the lens of a computational microscope

Zoe

0 Comments

Student Chemistry Workshop 2015 - University of Athens

5/20/2015

1 Comment

If you are in Athens this Friday 22 May 2015 and you are interested in Chemistry, you should attend the Student Chemistry Workshop 2015 at the Department of Chemistry - University of Athens. The workshop will be held in Greek between 13:00 - 18:00 at the A15 Amphitheater of the Department of Chemistry.

You can find the Workshop announcement here:
http://users.uoa.gr/~thanost/talks_2015/2015-05-22.pdf

The program is diverse and contains a variety of topics (in Greek) such as

13:15 Αλέξανδρος Ιωάννου - Gilbert Newton Lewis: Η φύση του Χημικού ∆εσμού
13:35 Ευαγγελία Ντούλιου - Αρχές λειτουργίας μικροσκοπίας σαρώσεως STM και AFM
13:55 Έλενα Κοτρώνη - Χημεία από το τηλεσκόπιο
14:15 Ευαγγελία Παπασωτηρίου, Μάριος Φιλιππόπουλος - Προέλευση των χημικών στοιχείων
14:35 Γεώργιος Κοσμάς, Αλέξανδρος Αδαμόπουλος - Πυρηνικοί Αντιδραστήρες και Παραγωγή Ενέργειας
14:55 Ιωάννης Κερκινές - «Τρόλλινγκ» στις Θετικές Επιστήμες

Διάλειμμα

15:45 ∆ήμητρα Καραμπάτση - Ο γνωστός-άγνωστος Aleksandr Borodin
16:05 Βερονίκη Τσερντίντσεβα - Νιτρογενάση: ∆ομή και δραστικότητα ενός αξιοθαύμαστου ενζύμου
16:25 Ιοκάστη Κωνσταντίνα ∆ώδη - Οργανοκατάλυση

16:45 Εμμανουήλ Σεμιδαλάς - Adolf von Bayer και η φερώνυμη τάση
17:05 Ευγενία Ταξιάρχη - Υπερτρόφιμα (superfoods): πρόσφατα δεδομένα για το ρόλο τους στην πρόληψη ασθενειών
17:25 Αλεξάνδρα Μπόνα - Κυτταρική σηματοδότηση στα καρκινικά κύτταρα

1 Comment

Funding for Travel to a Green Chemistry Meeting

2/8/2013

0 Comments

Interested in green chemistry? Want to attend a conference in 2013? If you are an international student/postdoc/lecturer living in the U.S. or abroad, you can apply for the Joseph Breen Fellowship by March 1, 2013. The award covers up to $2,000 in travel expenses to qualified events. More info here.

Green chemistry in the context of the Breen Fellowship is defined as “the discovery and design of chemical products and processes that reduce or eliminate the use and generation of hazardous substances.”

See here previous winners of the Breen Fellowship.

Zoe

0 Comments

Databases for Chemical Structure Search

1/14/2013

24 Comments

Apart from the well-known SciFinder database, free databases for chemical structure search are the following:

1) Pubchem. PubChem, released in 2004, provides information on the biological activities of small molecules. PubChem is organized as three linked databases within the NCBI's Entrez information retrieval system. These are PubChem Substance, PubChem Compound, and PubChem BioAssay. PubChem also provides a fast chemical structure similarity search tool. More information about using each component database may be found using the links in the homepage.
Links from PubChem's chemical structure records to other Entrez databases provide information on biological properties.

2) ChemSpider. ChemSpider is a free chemical structure database providing fast text and structure search access to over 28 million structures from hundreds of data sources.

3) ChemFrog. ChemFrog is a chemical database that offers over 1 million commercially available chemicals and vendor information.

4) ChemDB. ChemDB is the IGB Chemical Database: The most diverse and useful set of chemoinformatics tools and applications available to the public. Applications: Chemical Search Find a chemical by basic criteria like molecular weight and predicted logP, or by the more abstract notion of structural similarity. Virtual Chemical Space Interactively deconstruct target compounds into component precursors and reconstruct similar building-blocks into combinatorial libraries representing the "virtual chemical space" near the target compound. Reaction Explorer Interactive system for learning and practicing reactions, syntheses and mechanisms in organic chemistry, with advanced support for the automatic generation of random problems, curved-arrow mechanism diagrams, and inquiry-based learning. COSMOS Predicts 3D small molecule structures from various standard 2D formats Reaction Predictor Predicts Mechanistic Reactions Using Machine Learning.

5) iScienceSearch. An Internet search engine for chemists. iScienceSearch also supports mobile devices and it works well to draw structures on something like an iPad. We use JSDraw from Scilligence (www.scilligence.com) to draw chemical structures. This is a good application to find out for yourself if mobile devices are useful for research. Please remember to allow pop-ups otherwise you don’t see the result page. Links to tools that predict biological activities and many other parameters of a structure, like logP are incorporated. PASS (Prediction of Activity Spectra of Substances) (www.akosgmbh.de/pass) predicts with high accuracy about 4000 effects for a compound.

6) Chemicalize (www.chemicalize.org ) from ChemAxon calculates structure parameters.

7) The DistilBio (a powerful, federated, life sciences search engine) new release now has instant display of results. http://distilbio.com With instantaneous search results and auto-complete, it is now even easier to find the research you are looking for all in one place. Visit the site and try it with "Aspirin".

Zoe

24 Comments

LOLIPOP: a tool to identify the pi-stacking ability of (poly)aromatic rings.

10/29/2012

0 Comments

LOLIPOP was published in Chem. Comm. 2012.

You can find download instructions for LOLIPOP here.

Harris

0 Comments

Top Companies for Chemists

10/24/2012

0 Comments

Excerpt from the C&EN magazine of the American Chemical Society:

"Gone are the days when a chemist could be strictly a chemist. Today’s interdisciplinary world often requires a chemist to also don the hat of biologist, computer scientist, engineer, or medical researcher. The four companies highlighted in this year’s C&EN profile of top companies to work for relish these shifting boundaries. They’ve discovered that giving employees room to grow into their unique talents and interests benefits the company as a whole."

Find out what are the top 20 companies to work as a chemist here.

Zoe

0 Comments

"Computers in Chemistry" ACS National Meeting - Free recorded webinars

Student Chemistry Workshop 2015 - University of Athens

Funding for Travel to a Green Chemistry Meeting

Databases for Chemical Structure Search

LOLIPOP: a tool to identify the pi-stacking ability of (poly)aromatic rings.

Top Companies for Chemists

Alexis, Maria, Dimitra, Ioannis, Michalis, Danai, Panos, George, Aspa, Zoe

Archives

Categories