#computationalchemistry — Public Fediverse posts

The video 🎥 of the #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸, is NOW available 🔓 in the video portal @TIB_AVPortal of the @tibhannover.
🔗 https://av.tib.eu/media/72485
#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

New paper in JCIM:
GPU-accelerated ab initio ESP calculations in QUICK + a reweighted RESP (rwRESP) scheme for robust, grid density–independent charge fitting.

Dense molecular grids eliminate orientation dependence in ESP charge derivation. rwRESP removes grid sensitivity and is now integrated into AmberTools.

Open-source and reproducible.

Paper: https://doi.org/10.1021/acs.jcim.5c03200
QUICK: https://github.com/merzlab/QUICK

#ComputationalChemistry #GPU #OpenSource #MolecularModeling

Scientists synthesized and characterized a single molecule with a half-Möbius electronic topology, representing the first experimental observation of electrons traveling through a structure in a previously unknown corkscrew-like pattern.
#ComputationalChemistry #QuantumScience #SolidStatePhysics #Physics #MolecularScience #sflorg
https://www.sflorg.com/2026/03/phy03052601.html

There's still time to register for TOMORROW's FREE online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Coming up next week: Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

📅 Feb 5, 2026 🕒 3–4 pm CET
✍ https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

Save the date 📅 Feb 5, 2026 🕒 3–4 pm CET

Online #BeilsteinTalk “The interplay between aromaticity and reactivity” with Israel Fernández, Complutense University of Madrid 🇪🇸.

Join this FREE online talk and find out how one of chemistry’s oldest concepts can solve modern challenges.

🔗 https://www.beilstein-institut.de/en/talks/organic-chemistry-the-interplay-between-aromaticity-and-reactivity/?M=y

#aromaticity #benzene #ComputationalChemistry #BeilsteinTalks

🎁Happy 60th birthday, Peter Schreiner! With the spectacular synthesis of “impossible” #hexanitrogen (https://doi.org/10.1038/s41586-025-09032-9) he basically gave himself the perfect present. #OrganicChemistry #MatrixIsolation #Organocatalysis #ComputationalChemistry

🎁Happy 60th birthday, Peter Schreiner! With the spectacular synthesis of “impossible” #hexanitrogen (https://doi.org/10.1038/s41586-025-09032-9) he basically gave himself the perfect present. #OrganicChemistry #MatrixIsolation #Organocatalysis #ComputationalChemistry

🎁Happy 60th birthday, Peter Schreiner! With the spectacular synthesis of “impossible” #hexanitrogen (https://doi.org/10.1038/s41586-025-09032-9) he basically gave himself the perfect present. #OrganicChemistry #MatrixIsolation #Organocatalysis #ComputationalChemistry

🎁Happy 60th birthday, Peter Schreiner! With the spectacular synthesis of “impossible” #hexanitrogen (https://doi.org/10.1038/s41586-025-09032-9) he basically gave himself the perfect present. #OrganicChemistry #MatrixIsolation #Organocatalysis #ComputationalChemistry

Fun fact: Les développeurs de logiciels de chimie quantiques sont plus solides sur leurs appuis concernant le pacifisme que la majorité de la gauche française. ☝️ 😕

#QuantumEspresso #ComputationalChemistry #QuantumPhysics #Pacifisme #Pacifism

🧫 What secret molecular choreograph helps bacteria stay resilient against antibiotics and detergents?

🔗 Coordinated subdomain movements of MlaC regulate ligand binding and transport. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.05.031

📚 CSBJ: https://www.csbj.org/

#Microbiology #AntibioticResistance #MembraneBiology #StructuralBiology #ComputationalChemistry #MolecularDynamics #ComputationalBiology #Biophysics #ProteinStructure #DrugDiscovery #MolecularDocking

🧫 What secret molecular choreograph helps bacteria stay resilient against antibiotics and detergents?

🔗 Coordinated subdomain movements of MlaC regulate ligand binding and transport. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.05.031

📚 CSBJ: https://www.csbj.org/

#Microbiology #AntibioticResistance #MembraneBiology #StructuralBiology #ComputationalChemistry #MolecularDynamics #ComputationalBiology #Biophysics #ProteinStructure #DrugDiscovery #MolecularDocking

🧫 What secret molecular choreograph helps bacteria stay resilient against antibiotics and detergents?

🔗 Coordinated subdomain movements of MlaC regulate ligand binding and transport. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.05.031

📚 CSBJ: https://www.csbj.org/

#Microbiology #AntibioticResistance #MembraneBiology #StructuralBiology #ComputationalChemistry #MolecularDynamics #ComputationalBiology #Biophysics #ProteinStructure #DrugDiscovery #MolecularDocking

Places are still available on our three-day online course in molecular modelling and computational chemistry on LRZ HPC Systems. 👩‍🔬

🗓️ 18.11.2025 – 20.11.2025
🔗 https://tiny.badw.de/rVV04U

This online course introduces the fundamental principles and key concepts of #molecularmodeling on LRZ HPC systems. Participants will be introduced to several molecular dynamics software packages and learn how to use them effectively.

Register now!

#computationalchemistry #IT4Science #hpc #hpctraining

3/n Darüber hinaus werde ich einen breiten Bereich moderner #Bioinformatik & #ComputationalChemistry Methoden übersichtsartig so darstellen, dass sie auch von Anfängern verstanden und mit Hilfe des im Anschluß an die Veranstaltung mitgegebenen Skripts und etwas Eigenarbeit praktisch eingesetzt werden können.

Anmeldungen sind wie üblich über Stud.IP nach dem "Windhundverfahren" möglich. Die Teilnehmerzahl ist aufgrund begrenzter Raumgröße und Hardwareverfügbarkeit auf 8 limitiert.

Funded PhD - hypergraph ML for chemistry
University College Dublin

See the full job description on jobRxiv: https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-hypergraph-ml-for-chemistry/

#appliedmathematics #computationalchemistry #machinelearning #Network #NetworkScience #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-hypergraph-ml-for-chemistry/?fsp_sid=4176

Funded PhD - hypergraph ML for chemistry
University College Dublin

See the full job description on jobRxiv: https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-hypergraph-ml-for-chemistry/

#appliedmathematics #computationalchemistry #machinelearning #Network #NetworkScience #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-hypergraph-ml-for-chemistry/?fsp_sid=3028

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/

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 💎 🔓

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

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/