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Tag: compchem

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Macinchem Blog Science Apps

Chemcraft in beta for Mac ARM and Mac Intel

4 December 20234 December 2023 chris

You can download a beta version of Chemcraft here https://chemcraftprog.com/MacVersion.html Since this is not yet an Apple certified application read the installation instructions. Chemcraft is

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Macinchem Blog

Generating Molecular Conformer Fields

3 December 20233 December 2023 chris

Generating conformations is always an issue, once there are multiple rotatable bonds then an exhaustive search becomes computationally intensive. So I always keep an eye

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Hints and Tutorials Uncategorised

Psi4 on Apple Silicon

17 November 202317 November 2023 chris

A couple of folks have asked about the availability of Psi4 on Apple Silicon From Wikipedia Psi is an ab initio computational chemistry package originally written by the research

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Macinchem Blog Other Tips Science Apps

REINVENT4

7 November 20237 November 2023 chris

REINVENT is a molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design, molecule optimization, and other small molecule design tasks. At

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Hints and Tutorials Jupyter Notebook Macinchem Blog Science Apps

BioSimSpace and sire 2023.4.0 released!

21 October 202321 October 2023 chris

Great to hear about the release of BioSimSpace and sire 2023.4.0. New features in sire include support for running alchemical relative free energy calculations directly

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Macinchem Blog Uncategorised

Conformational Design in Drug Discovery 2024

16 October 202316 October 2023 chris

Any interesting meeting from RSC BMCS, Conformational Design has played a key role in the medicinal chemistry of small molecule clinical candidates over the last

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Macinchem Blog Reviews Science Apps

SCM on Apple Silicon

14 October 202314 October 2023 chris

Software for Chemistry and Materials (SCM) are the developers of the Amsterdam Modeling Suite a very highly regarded computational suite used by academic and industrial

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Macinchem Blog Science Apps

BioSimSpace and Sire 2023.3.0 released

4 July 20234 July 2023 chris

New features include support for alchemical absolute binding free energies, full trajectory read, write and editing support, search by smiles and smarts, complete units grammar

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Fortran on a Mac Macinchem Blog

Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations

22 June 202322 June 2023 chris

There is always an uptick of views every time there is a mention of Fortran so I thought I’d highlight this publication DOI. The performance

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Macinchem Blog

7 June 2023 Cambridge Cheminformatics Network Meeting

30 May 202330 May 2023 chris

In person at the Cambridge Crystallographic Data Centre on Union Road, Cambridge. 7 June 2023, 4-5.30pm UK time. Social event afterwards at the Alma.Registration (for Zoom

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Avatar RSC BMCS @rsc_bmcs ·
10 Jun

Don't forget to register for the BMCS New approaches to the treatment of Parkinson's meeting ❗

πŸ“… 12th November 2025
πŸ“ Burlington House, London
❗ Abstract submission deadline - 5th September 2025

In the dynamic field of drug discovery, the search for new treatments for…

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Avatar Chris Swain @macinchem ·
9 Jun

Just wanted to highlight New approaches to the treatment of Parkinsons' conference. Awesome lineup of speakers. #BMCSPARKINSONS2025 https://www.cambridgemedchemconsulting.com/news/index_files/493ba583ffb0ec070bb5caf6d7fa9bff-578.html

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Avatar Chris Swain @macinchem ·
8 Jun

WWDC25 is tomorrow https://macinchem.org/2025/06/08/apple-wwdc-2025/

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Avatar Chris Swain @macinchem ·
9 May

We now have a number of confirmed speakers for the New approaches to the treatment of Parkinsons' meeting (Wednesday, 12th November, 2025) , with a couple more just waiting confirmation. Registration is now open https://www.rscbmcs.org/events/parkinsons25/ #BMCSPARKINSONS2025

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