Real World Drug Discovery A Chemists Guide to Biotech and Pharmaceutical Research by Robert M. Rydzewski

The new integration grids in ORCA 5

COSX and TRAH-SCF

Theoretical and Computational Inorganic Chemistry

Virtual Winter Workshop on Multiscale Modelling (November 22-23, 2021)

on behalf of the Research Training Group 2450
https://www.compnano.kit.edu/index.php at Karlsruhe Institute of Technology, we want to invite you for the Virtual Winter Workshop on "Multiscale Modelling in Materials Science, Chemistry and Biology: How to meet, greet, and beat scale-bridging challenges" that will take place on November 22-23, 2021.

For more information, please visit:
https://www.compnano.kit.edu/WinterWorkshop2021.php

Conference denoscription:
Many interesting research problems cover a broad range of time- and length scales, which are a severe challenge for the multiscale methods developed to date. One of them is that these problems are recursive, i.e., events on longer time-scales influence structure and function on shorter time-scales. The aim of this workshop is to address challenges not covered by standard multi-scale simulation methods, highlighting examples from different fields such as friction, organic semiconductors, heterogeneous catalysis and biological function. Leading scientists cover both state-of-the-art and novel simulation concepts and theoretical approaches to address such scale-bridging problems via tailored combinations of quantum-chemical, molecular dynamics, coarse-grained and continuum models.

Contributed talks and poster session
Deadline for abstract submission: End of September 2021

Invited speakers
David Beljonne, Universite de Mons, Belgium
Peter Bobbert, Eindhoven University of Technology, Netherlands
Qiang Cui, Boston University, US
James Ewen, Imperial College London, UK
Ding Feng, IBS Center for Multidimensional Carbon Materials, Korea
Geoffroy Hautier, Dartmouth College, US
Ville Kaila, Stockholm University, Sweden
Roland Netz, FU Berlin, Germany
Andela Saric, UCL, UK
Christoph Schuette, FU-Berlin, Germany
Cristiana Di Valentin, University of Milano Bicocca, Italy

Organizers
M. Elstner, K. Fink, P. Gumbsch, F. Graeter, M. Hochbruck, S. Hoefener, W.
Klopper, M. Kozlowska, T. Kubar, L. Pastewka, A. Schug, A. Streit, F.
Studt, W. Wenzel

Best regards,
Mariana Kozlowska

There is a new release of GAMESS_US available - June 30, 2021 R1 Public Release
The historic and beloved software brings several new features

New Features
* DFTB, TDDFTB, AM1 and PM3 can be used as QM methods in QuanPol QM/MM.
* MD simulation ($QUANPO DIFFUSE=1 COM) of ion mobility and collision cross section (CCS) in neutral buffer gases.
* Force field global optimization method ($QUANPO keyword MDOPT, coded by Rui Lai).
* Pairwise approximation method ($QUANPO IDIMER=3) for larger QM region in QM/MM.

Improvements
* Fixed a few FPE errors.
* Fixed a few bugs in free energy simulation.
* Automatic selection of QM atoms for QM/MM.
* Added/modified a few tests in $GMS_DIR/tests/quanpol
* Added new force field files to $GMS_DIR/auxdata/QUANPOL
* Enable 1e- and 2e- integrals generated by ROHF code in to be written to a file (FCIDUMP) for external use (#407) (J. E. Deustua)

Free Download: https://www.msg.chem.iastate.edu/GAMESS/License_Agreement.html

AutoDock Vina is arguably one of the fastest and most widely used open-source programs for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks support for modeling specific features such as macrocycles or explicit water molecules. Here, we describe the implementation of this functionality in AutoDock Vina 1.2.0. Additionally, AutoDock Vina 1.2.0 supports the AutoDock4.2 scoring function, simultaneous docking of multiple ligands, and a batch mode for docking a large number of ligands. Furthermore, we implemented Python bindings to facilitate noscripting and the development of docking workflows. This work is an effort toward the unification of the features of the AutoDock4 and AutoDock Vina programs.
http://vina.scripps.edu/download.html
The source code is available at https://github.com/ccsb-scripps/AutoDock-Vina

Using Quantum Computers to Tackle Complex Chemistry Simulations With Quantum Embedding | by Qiskit | Qiskit | Jul, 2021 | Medium
https://medium.com/qiskit/using-quantum-computers-to-tackle-complex-chemistry-simulations-with-quantum-embedding-7b7e4306b676

Dear ORCA Users,

the ORCA development team is happy to announce the availability
of the first bugfix release in the ORCA 5.0 version series,
namely ORCA 5.0.1!

As we have already been made aware of quite a few bugs in ORCA 5.0.0,
we decided to release this version as quickly as possible.

This is a pure bugfix release, addressing most of the bugs mentioned
in the Known Bugs section of ORCA 5.0.0.
The problems regarding the new %compound block have not yet been
addressed, those will follow shortly afterwards.

If you have encountered problems with ORCA 5.0.0 before,
please give ORCA 5.0.1 a try and hopefully most concerns have been
addressed.


Enjoy this new release of ORCA!

https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=7785&sid=3df98e9b291ced282fa3e04cf221b021

Have you published any papers lately? Share with us with a little explanation of your work. 😊

The search for the grand unification of aromaticity | Feature | Chemistry World
https://www.chemistryworld.com/features/the-search-for-the-grand-unification-of-aromaticity/4013915.article

Draw molecules online with 2D to 3D conversion:
https://molview.org/

Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface

Virtual Lab would like to announce free webinar "Cathode Design Principles
for Alkali-Ion Batteries" by Dr. Haegyeom Kim (LBNL)

Please registered here

https://www.materialssquare.com/webinar

28 July 2021, 16:00 - 17:00 | LA, PDT
29 July 2021, 01:00 - 02:00 | Paris, CEST
29 July 2021, 04:30 - 05:30 | New Delhi, IST
29 July 2021, 08:00 - 09:00 | Seoul, KST

The development of cathode materials is a key factor in improving the overall battery performance. In this webinar, Dr. Haegyeom Kim(LBNL) will introduce and summarize the critical factors affecting the properties and performance of battery materials, ranging from atomic- to microscopic levels.

- This webinar is a non-commercial event. (no participation fee)
- The video recording and presentation material will be provided for pre-
registrants only.

Thanks!

Minkyu Park