Computational and Quantum Chemistry – Telegram
Computational and Quantum Chemistry
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A group dedicated to everything about theoretical and computational/quantum chemistry.
Please, write in English only. Keep on-topic. Be respectful always.
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Drug_Design_Structure_and_Ligand_Based_Approaches_by_Kenneth_M_Merz.pdf
34 MB
Drug Design Structure- and Ligand-Based Approaches by Kenneth M. Merz (editor), Dagmar Ringe (editor), Charles H. Reynolds (editor)
To the people working with drug discovery, here is a free webinar by the *American Chemical Society*:
* How drugs REALLY get into cells (it is not as the textbooks describe it):
Save your spot: http://app.connect.discoveracs.org/e/es?s=341921710&e=68290&elqTrackId=efd74c1a1b7a40299e524d6e5aa03bea&elq=1727b11ad2d44e7791389d3e468d2ed8&elqaid=1144&elqat=1
BIOINFORMATICS_HARSHAWARDHAN.pdf
22.2 MB
Bioinformatics: principles and applications
Next I'll post the following 7 videos of Prof. Cramer's course on Computational Chemistry: Foundations of Molecular Orbital Theory
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0301 - Foundations of Molecular Orbital Theory LCAO
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0301 - Foundations of Molecular Orbital Theory - Effective Hamiltonians
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0303 - Foundations of Molecular Orbital Theory - Hückel Model
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0304 - Semiempirical Molecular Orbital Theory Slater
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0305 - Semiempirical Molecular Orbital Theory - Simplifications of the Fock Matrix
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0306 - Semiempirical Molecular Orbital Theory - Simplifications of the Fock Matrix
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0307 - Semiempirical Molecular Orbital Theory Modern Usage
On behalf of the Amber developers I am pleased to announce the release of AmberTools20 and Amber20. These are significant updates from earlier versions.
Amber is a suite of biomolecular MD and QC simulation programs. It began in the late 1970's, and is maintained by an active development community
For information about new features, downloading and installation, please
visit: https://ambermd.org/
On behalf of the MESMER team, we are delighted to announce that MESMER
6.0 (Master Equation Solver for Multi Energy-well Reactions) is now
available for download.

MESMER is designed to analyze and simulate reactions in the gas phase
that take place on a potential energy surface that is characterized by
having one or more potential wells, and which are typically described by
rate coefficients that depend on pressure (or concentration) as well as
temperature. MESMER allows you to simulate systems over a wide range of
pressures and temperatures, extract rate coefficients, analyze
experimental data, fit model parameters and represent rate coefficients
in formats that can be used directly in large scale simulations (e.g.
Cantera or Chemkin).

The Windows installer and Linux tar file are located at: https://sourceforge.net/projects/mesmer/