ORCA User Meeting - Day 1 Lecture 4 - Core level spectroscopy

ORCA User Meeting - Day 1 Lecture 5 - How-to CASSCF

ORCA User Meeting - Day 1 Lecture 6 - Local Energy Decomposition

Scientists create a chemical space mapping method and crack the mystery of Mendeleev number
https://phys.org/news/2020-11-scientists-chemical-space-method-mystery.amp

Day 2 of ORCA User Meeting 2020

ORCA User Meeting - Day 2 Lecture 1 - Methods for finding saddle points and energy minimum

ORCA User Meeting - Day 2 Lecture 2 - Finding excited states

ORCA User Meeting - Day 2 Lecture 3 - Molecular dynamics

ORCA User Meeting - Day 2 Lecture 4 - Solvation methods

ORCA User Meeting - Day 2 Lecture 5 - Optimization, Frequency, compound methods

ORCA User Meeting - Day 2 Lecture 6 - EPR

Machine-designed natural product syntheses pass ‘Turing test’ for chemistry | Research | Chemistry World
https://www.chemistryworld.com/news/machine-designed-natural-product-syntheses-pass-turing-test-for-chemistry/4012727.article

ORCA User Meeting - Day 3 Lecture 1 - NMR

ORCA User Meeting - Day 3 Lecture 2 - Modeling solids in ORCA

ORCA User Meeting - Day 3 Lecture 3 - The new SHARK module in ORCA

ORCA User Meeting - Day 3 Lecture 4 - Revision of the COSX module

ORCA User Meeting - Day 3 Lecture 5 - Working with difficult transition metals

That's it, now you have all the lectures of the 5th ORCA user meeting 2020.
Enjoy

Dear Colleagues,



The Excalate4Cov project is proud to present the MEDIATE initiative (MolEcular DockIng AT homE).



Through this initiative, the computational chemists and AI experts are invited to support the global fight against SARS-COV-2 by contributing with their simulations and their predictions. By collecting and assembling the submitted results, the MEDIATE initiative aims to create the first crowdsourced library of potential SARS-COV-2 inhibitors targeting the most relevant viral proteins and combining as many different computational approaches as possible. The so identified most promising molecules will be then experimentally tested and validated



To support this collaborative project, the MEDIATE initiative is sharing with the scientific community selected chemical libraries, including DeNovo synthesizable chemical spaces, commercially available compounds, natural products, oligo-peptides and safe in man drugs. In addition, researchers could freely access to ready-to-virtual-screen 3D protein structures and microseconds molecular dynamics simulations for all the SARS-COV-2 biological targets with the allosteric and orthosteric binding sites mapped. Finally, the EXSCALATE4COV project offers 10,000,000 hours of calculations on the CINECA supercomputer infrastructure to support these collaborative contributions. All participating groups are invited to contribute with their results to a dedicated issue of the International Journal of Molecular Sciences (IF =4.556) https://www.mdpi.com/journal/ijms/special_issues/Exscalate4CoV





More details on the MEDIATE initiative as well as the procedures to contribute can be found at https://mediate.exscalate4cov.eu



On behalf of the E4C consortium

Best regards

Giulio Vistoli

Some books about plane waves. Enjoy