Physics - Imaging Molecular Structure and Charge Simultaneously
https://physics.aps.org/articles/v13/165

How a digital breakthrough could revolutionize drug industry
https://www.cnbc.com/amp/2020/10/24/how-a-digital-breakthrough-could-revolutionize-drug-industry.html

Machine learning in chemical reaction space | Nature Communications
https://www.nature.com/articles/s41467-020-19267-x

We are proud to announce the release of ACEMD 3.3!

This new version adds key functionalities to Acelleras MD software (ACEMD Platform, see more at
https://www.acellera.com/products/molecular-dynamics-software-gpu-acemd/#acemd_def).

One of them is the integration of PLUMED to bring state-of-the-art free energy calculation capabilities to
ACEMD. PLUMED is an open-source library for free energy calculation, implementing several enhanced-
sampling methods, such as metadynamics, and an extensive set of collective variables.

Other changes in this release include an update to the latest OpenMM version, an improvement of the
PRMTOP file parser, among others. Check the ACEMD documentation page for more details, including our
new PLUMED tutorial (https://software.acellera.com/docs/latest/acemd3/tutorial.html#metadynamics-
simulation-of-alaninde-dipeptide).

Free version is available for non-profit entities.

Thanks for your interest, stay safe,

Machine Learning in Atomistic Computational Material Science Simulation
https://blog.re-work.co/machine-learning-in-atomistic-computational-material-science-simulation/

Devil in the defect detail of quantum emissions unravelled
https://phys.org/news/2020-11-devil-defect-quantum-emissions-unravelled.amp

(All times are in Central European Time (CET), that is, UTC +1)

Wednesday, 4th of November
09.00-09.20 Introduction and welcome by Frank Neese
09.25-09.55 Getting started with ORCA (Frank Wennmohs)

11.00-11.30 Recent developments in multiscale simulations (Christoph Riplinger)
- 10 minutes questions and break -
11.40-12.10 Core level Spectroscopy (Dimitrios Manganas)

14.00-14.45 How-To-Lecture I Multireference methods for beginners (Kantharuban Sivalingam)
15.30-16.15 How-To-Lecture II LED and electronic structure analysis (Giovanni Bistoni)

Thursday, 5th of November
09.00-09.30 Finding saddle points and minimum energy paths (Vilhjálmur Ásgeirsson)
- 10 minutes questions and break -
09.40-10.10 Exploring the excited state PES (Bernardo de Souza)

11.00-11.30 MD features in ORCA (Martin Brehm)
- 10 minutes questions and break -
11.40-12.10 Solvation methods in ORCA (Miquel Garcia Ratés)

14.00-14.45 How-To-Lecture III Geometries - frequencies - compound (Dimitrios Liakos)
15.30-16.15 How-To-Lecture IV EPR spectroscopy with ORCA (Dimitrios Pantazis)

Friday, 6th of November
09.00-09.30 NMR in ORCA (Alexander Auer)
- 10 minutes questions and break -
09.40-10.10 Modeling solids in ORCA (Anneke Dittmer)

11.00-11.30 Welcome SHARK to ORCA (Frank Neese)
- 10 minutes questions and break -
11.40-12.10 Revision of the COSX matrix implementation in ORCA for fast and accurate HF and DFT calculations (Benjamin Helmich-Paris)

14.00-14.45 How-To-Lecture V Treating transition metals (Ragnar Bjornsson)
15.00 wrap up and farewell

Please click the link below to join the webinar:
https://us02web.zoom.us/j/85376463985?p ... lSdDdiUT09
Passcode: 524588
Or iPhone one-tap :
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Or Telephone:
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Webinar ID: 853 7646 3985
Passcode: 524588
International numbers available: https://us02web.zoom.us/u/koaumEDgn

Deep Learning for the Life Sciences: Applying Deep Learning to Genomics, Microscopy, Drug Discovery, and More — Bharath Ramsundar, Peter Eastman, Patrick Walters, Vijay Pande

Posting on behalf of Dr Sandeep Sadanandan

Dear Sir/Madam,

You are invited to a Zoom webinar.
When: Nov 9, 2020 06:30 PM India (IST or UTC + 5:30)
Topic: Perspectives in Chemistry: From Supramolecular Chemistry towards Adaptive Chemistry

BY Prof. Jean-Marie Lehn

🌈Please click the link below to join the webinar:
https://us02web.zoom.us/j/84932643346?pwd=SSt6MXJqVEZjNmNRV3JhdjZkR2NHdz09
Passcode: ICCMCR2020🌈
Or iPhone one-tap :
US: +13126266799,,84932643346#,,,,,,0#,,8007541008# or +13462487799,,84932643346#,,,,,,0#,,8007541008#
Or Telephone:
Dial(for higher quality, dial a number based on your current location):
US: +1 312 626 6799 or +1 346 248 7799 or +1 646 558 8656 or +1 669 900 9128 or +1 253 215 8782 or +1 301 715 8592
Webinar ID: 849 3264 3346
Passcode: 8007541008
International numbers available: https://us02web.zoom.us/u/kbZxDXUatb

Hello! I'm posting now all the lectures presented on the ORCA User Meeting 2020

Day 1

ORCA User Meeting - Day 1 Lecture 1

ORCA User Meeting - Day 1 Lecture 2 - Getting started with ORCA

ORCA User Meeting - Day 1 Lecture 3 - Multiscale Computation

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

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