SimplifyHPC — GAMESS Edition
Transform computational chemistry with the easiest GAMESS installation and management solution.
Pricing: Not free — inexpensive (US$ 20).

Make quantum chemistry simple: a complete, ready-to-use GAMESS environment with an intuitive GUI for researchers, educators, and students. No complex setup. Just install, run, and compute.

Key Features
📦 Complete GAMESS Bundle
• Pre-configured GAMESS executables (parallel & serial)
• Integrated Microsoft MPI support
• DFTB parameter sets included
• All auxiliary data bundled

🖥 User-Friendly Interface
• Intuitive project management
• Real-time calculation monitoring
• Automatic simulation organization
• Built-in progress tracking

🚀 Advanced Capabilities
• Parallel processing support (2+ cores)
• Multiple database management
• Comprehensive output analysis
• Flexible working directory configuration

🧪 Professional Workflow
• Research group organization
• Detailed simulation denoscriptions
• Status filtering & search
• Centralized file management

Perfect For
• Academic researchers in quantum chemistry
• Educators teaching computational chemistry
• Students learning molecular modeling
• Industry scientists doing chemical analysis
• Small institutions without dedicated IT support

https://apps.microsoft.com/detail/9n8m9drkldph?hl=en-US&gl=US

🧪 Job Alert – Machine Learning Scientist at Roche (Basel, Switzerland)

🔗 https://roche.wd3.myworkdayjobs.com/roche-ext/job/Basel/Machine-Learning-Scientist-for-Drug-Discovery_202507-117925-2

Roche is hiring a Machine Learning Scientist to join their Computational Sciences Center of Excellence, focusing on generative ML for large molecule drug discovery 🧠💊.

🎯 Key Responsibilities:
• Apply ML to antibody engineering & de novo macromolecule design
• Use structural biology & biological datasets
• Collaborate across Roche’s global research teams
• Drive publications and internal innovation

🧑‍🔬 Requirements:
• PhD (or MS + 3y industry) in CS, CompBio, Structural Biology
• Experience with PyTorch, TensorFlow or JAX
• Background in diffusion models, LLMs, protein design
• Strong research record (NeurIPS, ICML, ICLR, etc.)

💼 Full-time position in Basel, Switzerland
#MachineLearning #DrugDiscovery #Roche #DeepLearning #ComputationalBiology #Hiring #AI #ProteinDesign

🆕 Pre-Register: Living Course on Aitomistic (#AI + Atomistic) #compchem 🚀
📚 Self-paced + interactive like webinars
🧪 Hands-on via Aitomistic Hub
Continuously updated by @pavlodral.bsky.social
Info & signup 👉 https://www.aitomistic.com/en/sub/living-course-on-aitomistic--ai--2b-atomistic--computational-chemistry

#mlchem #aichem #ml

Program FULLERENE - A Fortran/C++ Program for Creating Fullerene Structures
and for Performing Topological Analyses

https://ctcp.massey.ac.nz/index.php?group=&menu=fullerenes&page=fuller

🚀 Qucode Cohort-3 – Registrations Open! 🚀
🌐 21 Days Challenge of Quantum Computing

After the success of Qohort-2 with 500+ participants worldwide, we are back with Qohort-3, starting 1st September 2025.

What’s Included:
• 21 Days Self-Paced Roadmap
• Weekend Expert Sessions (new option to register as join Expert Speaker only.)
• Live Hands-on Workshops.
• Mentorship Support.
• Free Learning Resources (shared after registration)
• Build your Network & Connect with Peers
• Certificate of Completion

📌 Registration is FREE
📌 Limited to 1000 Participants Only

👉 Register Now

https://www.linkedin.com/posts/qucodes_quantumcomputing-qucode-quantumchallenge-activity-7366126871098376193-Ljbg?utm_source=share&utm_medium=member_ios&rcm=ACoAAC3eFowBbJG6oZzCa9oeM-TFBpeWMMuX_wE

Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more!

https://docs.openfree.energy/en/latest/cookbook/bespoke_parameters.html

CellCheckCSD, the free tool for checking unit cells to see if a structure is new or previously reported, now includes data from over 300,000 entries in the Inorganic Crystal Structure Database (ICSD).

https://www.ccdc.cam.ac.uk/discover/blog/cellcheckcsd-expanded-to-inorganic-structures/

We're #hiring! 💻💊
Our @compchem-icr.bsky.social team is seeking to recruit a #postdoc to contribute to breakthrough cancer #drugdiscovery at @icr.ac.uk

📅 Application deadline: 12-September-2025
📍 Centre for Cancer Drug Discovery, Sutton, UK

https://jobs.icr.ac.uk/vacancies/1304/postdoctoral-training-fellow--in-silico-medicinal-chemistry.html

#CADD #compchem #cheminfo

🧪 Postdoctoral Opportunity in Theoretical Chemistry

Applications are invited for a Postdoctoral Researcher position in theoretical chemistry at the Institute of Physical Chemistry, Polish Academy of Sciences (IChF) in Warsaw, Poland, as part of the MSCA-Cofund BS4S (“Basic Sciences for Society needs”) programme.

🔬 Project scope
BS4S aims to foster a broader scientific mindset and societal relevance in postdoctoral research. Candidates are encouraged to propose original research rooted in chemistry, biology or physics with a clear societal impact. Projects must be supported by two senior mentors — one from IChF and one ERC/EIC grant holder from abroad.

👨‍🏫 Proposed Supervisors:
• Adam Kubas (IChF, theory)
• Lars Jeuken (Leiden University, experiment)

💡 Desired proposal topic:
The Ideal candidate will develop a research agenda to study interfacial electron transfer between the electrode's surface and redox-active proteins using quantum chemical methods. The project should foresee close collaboration between theory and experiment, building on the experience of the hosting group (Kubas, theory, incl. calculations of electron transfer parameters) and the mentor's group (Jeuken, experiment, hybrid protein-inorganic systems studied with electrochemical methods). For such a project, we propose a secondment to the Turbomole company in Jena, Germany, under the supervision of M. Sierka (potential methods development).

💶 Funding & Benefits
• ~€2500 net/month
• +€200 family allowance/month
• +€1400/month research & training budget
• Up to 36 months duration

🗓 Proposal submission: September 1 – December 31, 2025 (to be confirmed)
🌐 Project website coming soon!

📩 Contact: Adam Kubas – akubas@ichf.edu.pl

https://www.linkedin.com/posts/turbomole_postdocpositions-theoreticalchemistry-quantumchemistry-activity-7355270151061053441-QHa6?utm_source=share&utm_medium=member_desktop&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0

Create input and parse output of ORCA with the new ORCA Python Interface (OPI), an open source project supported by FACCTs. Check it out and become part of the OPI community!

GitHub: https://lnkd.in/eEn2SbnT
Docs: https://lnkd.in/e-gkBbtS
PyPI: https://lnkd.in/ejRBQpxZ

https://www.linkedin.com/posts/faccts_github-facctsopi-orca-python-interface-activity-7342887944094965761-zawm?utm_source=share&utm_medium=member_desktop&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0

🚀 We’re hiring a Materials AI Postdoctoral Scholar at Berkeley Lab!

Our group is leading a major multi-institution DOE effort to build the next generation of AI tools for materials discovery. The vision: push the limits of what AI can do for science by developing and coupling agentic AI systems with world-class scientific tools and facilities.

This project spans:
* Development of AI agents
* Simulations with advanced MLIPs and DFT
* Autonomous laboratories for synthesis and characterization
* DOE user facilities for cutting-edge experiments
* Exascale supercomputers (some of the fastest in the world)

If you’re passionate about AI, materials science, and shaping the future of autonomous scientific discovery, we’d love to hear from you.

👉 Apply here: https://lnkd.in/gzyKR-SY

https://www.linkedin.com/posts/anubhav-jain-a1614636b_postdoctoral-scholar-ai-driven-materials-activity-7369411556947742723-imI0?utm_source=social_share_send&utm_medium=member_desktop_web&rcm=ACoAADByb54BZAu0zfSJLooSdNdx0bXFCOsvoA0