#molecularModeling
LightNews LightNews
scicommstudios.bsky.social
Dopamine Drop!😄
💊🐡🧪⚗️ #Cinema4D #compchemsky
youtube.com/shorts/jDlV3...
Dopamine Drop #chemistry #cinema4d #science #molecularmodeling #madewithGSG #motiongraphics
YouTube video by SciCommStudios
youtube.com
October 7, 2025 at 10:20 PM
pauloctsouza.bsky.social
🚀 Sponsorship opportunities still available

📍 Lyon, France | 14–16 October 2026
Registration opening soon. Stay tuned for further announcements!

#CGML2026 #MachineLearning #MolecularModeling #CoarseGrained #DrugDiscovery #Formulations #MaterialsScience
June 7, 2026 at 10:38 AM
ligandintheloop.bsky.social
Hello #chemsky #compchem
Since I am new here, I'll introduce myself, hoping to connect with other people in the field.
I am a pharmaceutical chemist working at the interface of #cheminformatics, #molecularmodeling, and #machinelearning for #drugdiscovery.
Happy to follow back!
June 5, 2025 at 11:13 PM
camduniurb.bsky.social
The Computer-assisted Molecular Design is now on Bluesky!

#molecularmodeling #compchem #CAMD #CADD
January 31, 2025 at 2:31 PM
bioexcelcoe.bsky.social
Join us in a couple of weeks to hear @ezgikaraca.bsky.social talk about "DynaPIN: a tool for characterising dynamic protein interfaces"

🗓️ 31 March 2026, 15:00 CET
✍️ bioexcel.eu/lgmq

#webinar #ComputerSimulation #protein #molecularmodeling
March 18, 2026 at 5:32 PM
bioexcelcoe.bsky.social
Our webinar series will restart in September 2025 following a break during the summer months ☀️⛱️

📽️ You can access the recordings of all our previous webinars via our YouTube channel ▶️ bit.ly/3H8FZW7

#molecularmodeling #molecularsimulations #research #compchem
May 14, 2025 at 9:40 AM
tlint.bsky.social
My first post and I would like to plug my project - pharmacophore-toolkit. I thought others in the #cheminformatics, #molecularmodeling, #drugdiscovery, or the #chemsky #compchem community would find it helpful. github.com/tlint101/pha...
GitHub - tlint101/pharmacophore-toolkit: Generate simple pharmacophore models from RDKit
Generate simple pharmacophore models from RDKit. Contribute to tlint101/pharmacophore-toolkit development by creating an account on GitHub.
github.com
July 23, 2025 at 10:35 AM
janhjensen.bsky.social
www.linkedin.com/posts/dennis...
#compchem #molecularmodeling | Dennis Svatunek
𝗪𝗵𝘆 𝗮𝗿𝗲 𝘄𝗲 𝗯𝘂𝗶𝗹𝗱𝗶𝗻𝗴 𝗼𝘂𝗿 𝗼𝘄𝗻 𝘄𝗲𝗯-𝗯𝗮𝘀𝗲𝗱 𝗼𝘂𝘁𝗽𝘂𝘁 𝗳𝗶𝗹𝗲 𝘃𝗶𝗲𝘄𝗲𝗿? It started as a simple teaching aid to let students easily access ORCA output files during lectures without the need of installed software. ...
www.linkedin.com
May 21, 2025 at 5:36 AM
mwnautilus.bsky.social
6/n ... zu #Kommunikation und #Interaktion mehrerer Benutzer untereinander am selben Gerät fällt im Vergleich zu anderen Geräten positiv auf.

#MINT #STEM #Bioinformatik #CompChem #MolecularModeling #AR #VR #MR #Lehre #Schule #Rechenkraft #education #school #HessenHub
November 27, 2025 at 2:21 PM
actacrystd.iucr.org
CryoLike is computationally efficient software for evaluating image-to-structure (or image-to-volume) likelihoods across large image data sets packaged in a user-friendly Python workflow #CryoEM #MolecularModeling #MolecularDynamics doi.org/10.1107/S205...
February 10, 2026 at 2:50 PM
ichemlabs.bsky.social
#ChemDoodle 3D v7.7 is a feature update including a new #Symmetrize function, support for dative bond types, ORCA input file I/O, and more. #molecularmodeling #chemistry #molecule #cheminformatics
December 17, 2025 at 2:17 PM
bioexcelcoe.bsky.social
Join us for our #webinar where @matthieumontes.bsky.social will introduce the high-performance molecular-visualization and simulation platform VTX for rapid exploration of massive molecular systems

🗓️ 27 January 2026, 15:00 CET
✍️ bioexcel.eu/bcjz

#moleculardynamics #molecularmodeling #visualization
January 13, 2026 at 12:30 PM
bioexcelcoe.bsky.social
Our rescheduled webinar "DynaPIN: a tool for characterising dynamic protein interfaces" is happening tomorrow!

🗓️ 28 April 2026, 15:00 CET
✍️ bioexcel.eu/lgmq

@ezgikaraca.bsky.social
#webinar #ComputerSimulation #protein #molecularmodeling
Webinar: DynaPIN: A Tool for Characterizing Dynamic Protein Interfaces (2026-04-28)
Date: 28 April 2026 Time: 15:00 CET Registration Abstract Static structural models often fail to capture the dynamic mechanisms of protein interactions. To address this, we introduce DynaPIN, an open...
bioexcel.eu
April 27, 2026 at 7:40 AM
degruyterbrillimms.bsky.social
How strongly does lithium interact with #2D #nanosheets?

This study uses a continuum #LennardJones model to quantify Li adsorption, identifying graphene and h-BN as having the strongest van der Waals interactions.

#OpenAccess in #NanotechnologyReviews: doi.org/10.1515/ntre...
#MolecularModeling
Analytical modeling of lithium adsorption on two-dimensional nanosheets for energy storage
September 25, 2026 at 4:15 AM
piiabartos.mastodontti.fi.ap.brid.gy
Running 16 simulations in parallel is a very efficient way of making simulations.

It sucks however, that they all crash if one of them crashes.

#simulation #compchem #moleculardynamics #molecularmodeling
January 27, 2025 at 9:25 AM
actacrystd.iucr.org
Wai Shing Tang et al.: CryoLike: a Python package for cryo-electron microscopy image-to-structure likelihood calculations ##CryoEM##MolecularModeling##MolecularDynamics... ##IUCrhttps://journals.iucr.org/paper?S2059798325009350
CryoLike: a Python package for cryo-electron microscopy image-to-structure likelihood calculations
We present CryoLike, a user-friendly Python workflow for calculating the image-to-structure likelihood in cryo-electron microscopy.
journals.iucr.org
November 20, 2025 at 1:00 AM
current-hypothesis.bsky.social
Some new work from our team on improving free energy calculations using neural networks, presented at the recent OpenFE workshop!

#molecularModeling #molecularDynamics #FEP #solvation #compChem #chemSky #drugDiscovery
deeporigin.bsky.social Deep Origin @deeporigin.bsky.social · May 12
We’ve developed a hybrid MM/NNP framework. It delivers high-accuracy solvation and binding ΔG predictions at an average throughput of ~600 ns/day on CPU—10× faster than GPU-based approaches.

Check out our scientific poster below 👇

www.deeporigin.com/academic-pos...
May 12, 2025 at 10:37 PM
sunandan.bsky.social
In our new review, we dive into the latest breakthroughs in modeling RNA and RNA–protein complexes: from deep learning and molecular simulations to hybrid AI–physics methods and even quantum approaches. 🧬

👉 Open access: www.sciencedirect.com/science/arti...

#RNA #MolecularModeling #AI
doi.org
August 16, 2025 at 5:10 PM
bioexcelcoe.bsky.social
🎗️ reminder that our #webinar on characterising dynamic #protein interfaces with the DynaPIN #software will take place next week;

🗓️ 31 March 2026, 15:00 CET
✍️ bioexcel.eu/lgmq

@ezgikaraca.bsky.social
#webinar #ComputerSimulation #protein #molecularmodeling
March 26, 2026 at 9:28 AM
bioexcelcoe.bsky.social
⏱️Don't delay❗️

🗓️1st February is the deadline for applications to our Summer School 2026

Note the requisites, e.g. support letter, before you can submit your application ➡️ bioexcel.eu/4ooy

#training #molecularsimulations #molecularmodeling #compchem #community
January 22, 2026 at 10:43 AM
csbj.org
🔗 Multiscale molecular modeling of chromatin with MultiMM: From nucleosomes to the whole genome. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#Chromatin #ComputationalBiology #Genomics #MolecularModeling #Biophysics #StructuralBiology
Multiscale molecular modeling of chromatin with MultiMM: From nucleosomes to the whole genome. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.09.025
November 17, 2025 at 7:05 PM
csbj.org
🔗 AlphaFold3 prediction of protein-protein complex: Is it ready for thermodynamic analysis?. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#AlphaFold3 #ProteinDesign #MolecularModeling #ComputationalBiology #StructuralBiology #Thermodynamics
AlphaFold3 prediction of protein-protein complex: Is it ready for thermodynamic analysis?. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.10.015
October 19, 2025 at 8:08 PM
gltch.io
✨CP2K unlocks atomic secrets!🌍 This top software fuels AI, predicting how molecules behave. Imagine designing matter with code!🤯 #MolecularModeling

Source: https://phys.org/news/2026-01-atomistic-simulation-software-cp2k-enables.html
Security Verification
Read the full article
phys.org
January 19, 2026 at 8:49 PM
paologoverna.bsky.social
Honored to join the Early Career Editorial Board of @medchemres.bsky.social

As a researcher in #computational #drugdiscovery at #unipr, I look forward to supporting the journal while engaging with colleagues across #medicinalchemistry and #molecularmodeling.

link.springer.com/article/10.1...
Medicinal Chemistry Research Welcomes the Inaugural Cohort of the Early Career Editorial Board (ECEB) Members - Medicinal Chemistry Research
Medicinal Chemistry Research -
link.springer.com
June 29, 2026 at 9:15 PM
paologoverna.bsky.social
During the course we discussed how modern analytical techniques, #molecularmodeling, #virtualscreening, #chemoinformatics, and #AI-assisted methods can be integrated to unravel the complexity of #herbalproducts and accelerate natural product #research.
June 30, 2026 at 9:33 PM