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Month: December 2023

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Macinchem Blog Science Apps

Visual Interactive Analysis of Molecular Dynamics

5 December 20235 December 2023 chris

Recently updated https://github.com/scanberg/viamd VIAMD is an interactive analysis tool for molecular dynamics (MD) written in C/C++. VIAMD is developed in collaboration with the Department for

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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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  • View post by on Bluesky

    @macinchem.bsky.social 1 day

    mlxmolkit — GPU-accelerated molecular clustering on Apple Silicon

    Recently a guest post from NVIDIA described GPU-Accelerated Clustering with nvMolKit that uses CUDA. A recent post no...

    https://macinchem.org/2026/03/11/mlxmolkit-gpu-accelerated-molecular-clustering-on-apple-silicon/
  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    Molecular Docking with Open Access Software

    In 2020 as a result of lockdown I was asked to help create a course for MRes students as an introduction to computer-aided drug design. [DOI] This work lead...
  • View post by on Bluesky

    @macinchem.bsky.social 2 days

    RSC CICAG Chemical Structure Representation

    AI/ML have reignited our thoughts on how we represent chemical structures and so it is very timely that we have a conference on Structural Representation. Registration...
  • View post by on Bluesky

    @macinchem.bsky.social 3 days

    MOE now runs on macOS Tahoe!

    Just got this message. We're happy to announce the release of macOS-native MOE 2024.0604 for macOS Tahoe, also compatible with Big Sur and later versions (minimum version 11.5). The...

    https://macinchem.org/2026/03/09/moe-now-runs-on-macos-tahoe/
  • View post by on Bluesky

    @macinchem.bsky.social 6 days

    I'm in London for the RSC BMCS committee meeting. Looking around Burlington House I'm reminded what a great venue this is for scientific meetings. The next one I'll be at is Analyticode 2006 on 16 March 2026 www.rsc.org/events/detai.... Still time to register.

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  • Molecular Docking with Open Access Software
  • RSC CICAG Chemical Structure Representation
  • MOE now runs on macOS Tahoe!
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