Meta & Berkeley Lab Debut Giant OMol25 Chemistry AI Dataset
#AI #MetaAI #AIforScience #OpenScience #FAIR #OMol25 #UMA #Science #MachineLearning #ComputationalChemistry #AIScience #TechForGood
https://winbuzzer.com/2025/05/15/meta-berkeley-lab-debut-giant-omol25-chemistry-ai-dataset-xcxwbn/
🧪 How can customized molecular simulations reshape the search for new therapeutics?
🔗 Predicting fragment binding modes using customized Lennard-Jones potentials in short molecular dynamics simulations. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.12.017
📚 CSBJ: https://www.csbj.org/
#DrugDiscovery #ComputationalChemistry #MolecularDynamics #FragmentBasedDesign #Biophysics #StructuralBiology #PharmaInnovation #ProteinLigandBinding
Cheminformatics: Revolutionizing Drug Discovery, Molecular Design, and Chemical Research Paradigms
In the rapidly evolving landscape of scientific research and technological innovation, cheminformatics emerges as a groundbreaking interdisciplinary field that bridges the gap between chemistry, computer science.
Cheminformatics - https://articlescad.com/revolutionizing-drug-discovery-and-chemical-research-the-transformative-power-of-cheminformatics-5631.html
#Cheminformatics #DrugDiscovery #ComputationalChemistry #MolecularModeling #MachineLearning #CoherentMarketInsights
I used to do #science #memes some time ago. I found back this one that might make #computationalchemistry people laught. I made me.
Still 3 days to submit Poster/Flash Talk abstracts for @RSCBMCS Conformation Design in #DrugDiscovery conference on 3rd March! https://rscbmcs.org/events/conformationaldesign25/ #chemistry #medicinalchemistry #NMR #computationalchemistry #biologists
On this note: are you interested in #tech, #selfHosting, #science, #computationalScience, #HPC, #liberatoryTech, or just #POSIX in general but otherwise lack the resources, financial or otherwise? Get in touch with me and we can have a chat about maybe getting you some time. I can't promise when things will be ready or how much I can offer, but.
No generative AI training, please. 'Classic' ML that doesn't generate trash, contribute to surveillance, or rely on stolen data is fine though.
EDIT: please feel free to boost! DMs for initial contact are fine; while I run my server, I do not run yours so just a hello and a general area of interest are all I ask that you put in there. If you feel a project or interest is sensitive we can arrange another chat medium from there. I just wanna get a sense of who you are since I'll be, you know, letting you access the computer sitting in my office lmao.
EDIT 2: I can also specifically help to some degree if you're interested in learning about #computationalChemistry, #proteinFolding, or running a few different types of #simulations.
EDIT 3: If you're interested in writing/deploying/understanding #webDesign, #webTech, etc, that's also possible. I'm not trying to limit anything here, mostly just tagging with what things I know.
EDIT 4: jesus christ Audrey. Anyway, "a sense of who you are" does NOT have to include personally identifying information. I mean much more informal and useful stuff than that, such as what you're interested in and wanna work on. I want you to get to know me a little bit, too, because we'll both need a degree of trust and if you feel you can't trust me then please don't force yourself to.
RE: https://fire.asta.lgbt/notes/a3911f2wi43200mf
I am shamefully copying this post from Linkedin but if you happen to know any candidate, do not hesitate to reach:
It's on. To my #ComputationalChemistry network, I am calling on you. 🙇
The PM2E team in the CIMAP laboratory (www.cimap.ensicaen.fr) is looking for a #PhD hashtag#candidate. The goal of the project is to understand key parameters in #semiconductor defects stability and physics (both vacancies and color centers, see for example: https://doi.org/10.1016/j.nimb.2022.12.025) through the use of
#DFT and #MolecularModeling. The end goals of the project is concerned with application for #QuantumComputing through the making of stable #qubit. Collaboration and communication with experimentalists will be part of the project.
If you're interested in #MolecularDynamics, #MonteCarlo simulations, or DFT and quantum calculations, we are waiting for you. We are using codes such as #Lammps and #QuantumEspresso. We are looking for a candidate finishing or already having a master degree (or equivalent diploma) with training in #physics/ #MaterialsScience / #TheoreticalChemistry. Any experience in programming using #Python, #C and the #Linux environment would be considered a plus.
The position is located in Alençon (Orne) between Caen and Le Mans. Founding is assured for relevant candidates.
Link to the offer (in french, you can ask for an english version): https://www.abg.asso.fr/en/candidatOffres/show/id_offre/127985/job/simulation-atomistique-de-defauts-crees-par-irradiation-dans-les-semiconducteurs
Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He is excited to chat with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.
➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y
#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓
The video 🎥 of the #BeilsteinTalk "Computationally-led catalyst design" with Cristina Trujillo @TrujilloGroup from The University of Manchester, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover:
🔗 https://av.tib.eu/media/69636
#ComputationalChemistry #compchem #MachineLearning #BeilsteinTalks
You are interested in #ComputationalChemistry? Then don’t miss the opportunity to join the online #BeilsteinTalk “Computationally-led catalyst design" with Cristina Trujillo @TrujilloGroup from The University of Manchester, on Dec. 10, 2024 🕒 3–4 pm CET.
Register for FREE! 🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-computationally-led-catalyst-design/?M=y
Meet our Managing Editor Dr. Marc Kielmann at Aromaticity 2025 in Mérida, Mexico 🇲🇽, Jan. 27–30, 2025. He looks forward to chatting with you about #OrganicChemistry, #ScientificPublishing and #OpenAccess.
➡️ https://www.beilstein-journals.org/bjoc/news/M5CP5RLBB3CBT6Z4L4NMJFHTHA?M=y
#Aromaticity2025 #TheoreticalChemistry #ComputationalChemistry #OrganicChemistry #PhysicalChemistry #QuantumChemistry #ChemTwitter #CompChem #TheoChem #aromaticity
#BJOC 💎 🔓
Invitation to join the online #BeilsteinTalk “Computationally-led catalyst design" with Cristina Trujillo @TrujilloGroup from The University of Manchester, on Dec. 10, 2024 🕒 3–4 pm CET. Dr. Trujillo will present various projects on the in-silico design of #catalysts.
Register for FREE! 🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-computationally-led-catalyst-design/?M=y
#ComputationalChemistry #Catalysis #compchem #MachineLearning #BeilsteinTalks
Save the date 📅 Dec. 10, 2024 🕒 3–4 pm CET
Online #BeilsteinTalk “Computationally-led catalyst design" with Cristina Trujillo, The University of Manchester.
As #organocatalysis remains one of the most challenging topics in contemporary organic chemistry, Dr. Trujillo will present various projects on the in-silico design of #catalysts.
Register for FREE 🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-computationally-led-catalyst-design/?M=y
#ComputationalChemistry #BeilsteinTalks
Chemistry Europe Award
🏆🎖️🌟 Nominate a colleague for their remarkable achievements in theoretical or computational chemistry. (Nominations close at the end of the month.)
https://www.chemistryviews.org/chemistryeuropeaward
#chemistry #chemistryviews #chemviews #chemiverse #chemistryresearch #computationalchemistry #aiinchem #aichem #chemistryeuropeaward #chemistryeurope #gdch
Understanding Hydride-Hydride Interactions in Hydrogen Storage Materials
Exploring hydride-hydride interactions in transition metal complexes to improve hydrogen storage by optimizing ligands, configurations, and interaction strengths
#chemistry #chemistryviews #chemviews #hydrogenstorage #computationalchemistry
It's kind of funny, I'm currently working with the paracetamol molecule for work (from a computational chemistry perspective), and at the same time I'm sick and I just took paracetamol to feel better.
This looks like really interesting new research from @lonepair!
A #superbug with a protein armour?! If you would like to use #structuralbiology, #computationalchemistry and #imaging to study #Cdiff #BugSlayer to find new ways to pierce that armour, this is the #PhD! #MicroSky #MolBio #AcademicSky https://www.findaphd.com/phds/project/bbsrc-nld-doctoral-training-partnership-piercing-the-armour-c-difficile-s-layer-permeability/?p165084
Pls share!
https://salgadolab.org/
⚗️ 💿 A great computational chemistry #database that contains calculations and may be interesting is the ioChem-BD.
Look it up:
https://www.iochem-bd.org/
#ioChemBD #CompChem #ComputationalChemistry #ChemiVerse #ChemToots
First evidence of ‘quantum superchemistry’ in lab ✨
The reactions happen collectively for multiple atoms, rather than atom by atom which is faster and also resulting in same output state.
Big implications for #QuantumComputing, chemistry, physics... 👏
#QC #quantum #chemistry #quantumchemistry #computationalchemistry
