Ligand Overlay enables drug discovery without the target protein structure. Learn to use it in your ligand-based research workflow and how the CCDC uses agile development Thurs., 20 May. Click to register.Down pointing backhand index
#pharma #DrugDiscovery #chemistry
https://register.gotowebinar.com/register/6914250695137108238

EMSL arrows is a scientific service that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. Molecular modeling software has previously been extremely complex, making it prohibitive to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts will be able carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts will be able to carry out a wide variety of molecular modeling calculations previously not accessible to them.

You do not need to be a molecular modeling expert to use EMSL Arrows. It is very easy to use. You simply email chemical reactions to arrows@emsl.pnnl.gov and then an email is sent back to you with thermodynamic, reaction pathway (kinetic), spectroscopy, and other results. There are currently 42,000+ calculations in the EMSL Arrows database and it is growing every day. If an EMSL Arrows request requires a calculation not already in the database, then it will automatically start the calculation on a small number of freely available computers and send back the results when finished. More information can be found at Arrows. We would like thank the DOD SERDP program and the DOE OS OBER EMSL project for their support.

https://nwchemgit.github.io/Current_events.html#emsl-arrows-an-easier-way-to-use-nwchem

Fundamentals of molecular symmetry by Jensen, Per Bunker, Philip R.

Building molecules like Tinkertoys? A breakthrough study may pave the way | University of Chicago News
https://news.uchicago.edu/story/building-molecules-tinkertoys-breakthrough-study-may-pave-way

Electrons in Molecules From Basic Principles to Molecular Electronics by Jean-Pierre Launay, Michel Verdaguer

Artificial Intelligence with Python

MSSC2021 - Ab initio Modelling in Solid State Chemistry
Virtual Edition (New Users)
Discovering quantum-mechanical simulations with CRYSTAL
London (UK time), September 20-24,2021
Directors: S. Casassa - A. Erba - N.M. Harrison - G. Mallia


The Department of Chemistry and the Thomas Young Centre at Imperial College London
and the Theoretical Chemistry Group of the University of Torino, in collaboration
with the Computational Materials Science Group of the Science and Technology
Facilities Council (STFC), are organising the 2021 MSSC Summer School
on the "ab initio modelling of crystalline and defective solids with the CRYSTAL code".


The MSSC2021 will be a virtual workshop.
The morning and the afternoon sessions will be run remotely.

The week long school is designed for new users of CRYSTAL, PhD students,
Post-Docs and researchers with interests in solid state chemistry,
physics, materials science, surface science, catalysis, magnetism
and nano-science. It will provide an introduction to the capabilities
of quantum mechanical simulations and to the practical use of CRYSTAL.

CRYSTAL is a general-purpose program for the study of periodic solids.
It uses a local basis set comprised of Gaussian type functions and can be used
to perform calculations at the Hartree-Fock, density functional or global and
range-separated hybrid functionals (e.g. B3LYP, HSE06), double hybrid levels of theory.
Analytical first derivatives with respect to the nuclear coordinates and cell parameters
and analytical derivatives, up to fourth order, with respect to an applied electric field
(CPHF/CPKS) are available.


The website, the programme and the registration form will be available soon.

A virtual symposium on chemistry will be held as part of VCCA-2021.

Theme: Computational Chemistry to Achieve Sustainable Development Goals
Computational chemistry uses computers to solve chemical problems. It applies theoretical methods implemented in software for computations. At the outset of the 21st century, computational chemistry is leading to a wide range of possibilities usually interdisciplinary. This symposium aims to gather researchers applying computational methods in chemistry and allied subjects. The topics may be related but not limited to structural, spectroscopic, kinetic and thermodynamic aspects. This symposium will highlight research using computational chemistry to achieve sustainable development goals

The Virtual Conference on Chemistry and its Applications (VCCA-2021) will be held from 9th to 13th August 2021.

The website of the conference is: http://sites.uom.ac.mu/vcca2021.

The VIRTUAL conference will cover all topics of Chemistry and Interdisciplinary Sciences.

The theme of the VIRTUAL conference is “Chemical Sciences for the New Decade”.

Kindly note that VCCA-2021 is endorsed by IUPAC;

https://iupac.org/event/chemical-sciences-for-the-new-decade/

Deadline for submission of abstract for VCCA-2021 is 1st June 2021.

There will be two awards for student or early career scientist.

All abstracts will be reviewed and accepted abstracts will be collected in the books of abstracts.

After the virtual conference, there will be a call for full papers for the book of proceedings to be published by De Gruyter (this is optional).

Kindly forward this email to those who may be interested.

Looking forward to your participation.

Kind regards,

Prof Ponnadurai Ramasami

Chairman of VCCA-2021.

Ultracold chemical reactions reveal the quantum mechanism of product formation
https://www.nature.com/articles/d41586-021-01264-9

Rules of attraction: Strange chemical bonds that defy the textbooks | New Scientist
https://www.newscientist.com/article/mg25033350-600-rules-of-attraction-strange-chemical-bonds-that-defy-the-textbooks/

Electron ptychography achieves atomic-resolution limits set by lattice vibrations | Science
https://science.sciencemag.org/content/372/6544/826.full

Molecular Symmetry and Group Theory Approaches in Spectroscopy and Chemical Reactions by R. C. Maurya, J. M. Mir

NWChem is a complete (free and opensource) Quantum Chemistry package that is available for Linux and Windows. Give it a try!
https://github.com/nwchemgit/nwchem/releases/tag/v7.0.2-release

Dear Colleagues,

In those challenging times of travel restrictions, the IAB and local organizing committee of the "physical" second International Conference on Noncovalent Interactions (Strasbourg July 2022, more information at http://icni2021.unistra.fr ) organizes a free online symposium:

the Online-ICNI Symposium -July 5th 2021
with 10 speakers from several continents and various fields of research.

The Online-ICNI Symposium web site is active and registrations are now open until July 3rd 2021

Check the program and register here:

https://online-icni.sciencesconf.org/

Don't miss this unique symposium !

(Online attendance is free of charge but registration is mandatory)

Register now !

We look forward to meeting you online !

Dear CP2K users,

we are pleased to announce the release of the CP2K version 8.2 (May 28, 2021).

The CP2K source tarball and a pre-compiled binary can be downloaded from:

https://github.com/cp2k/cp2k/releases/tag/v8.2.0

Further information about Git access and Linux distros can be found at:

https://www.cp2k.org/download

The corresponding input denoscription can be browsed at:

https://manual.cp2k.org/cp2k-8_2-branch/index.html

For a list of major changes with respect to the previous CP2K version see:

http://www.cp2k.org/version_history

We invite you to report any issue here on this list. In case of a confirmed bug please file it at:

https://github.com/cp2k/cp2k/issues

Scientists Overhear Two Atoms Chatting: Magnetic Quantum Interactions
https://scitechdaily.com/scientists-overhear-two-atoms-chatting-magnetic-quantum-interactions/

New study turns our understanding of ice upside down | Live Science
https://www.livescience.com/ice-formation-requires-some-heat.html

If you need some computational power, you may use the EMSL's (Environmental Molecular Sciences Laboratory) clusters for free and submit your NWChem jobs using the ARROWS API. It is a good excuse to learn the NWChem Quantum Chemistry package!
https://arrows.emsl.pnnl.gov/api/qsharp_chem