Scientists find new way to control electricity at tiniest scale
https://phys.org/news/2025-07-scientists-electricity-tiniest-scale.html
https://phys.org/news/2025-07-scientists-electricity-tiniest-scale.html
phys.org
Scientists find new way to control electricity at tiniest scale
Researchers at the University of California, Riverside, have uncovered how to manipulate electrical flow through crystalline silicon, a material at the heart of modern technology. The discovery could ...
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📢 Postdoctoral Opportunity – Computational Chemistry/Physics
📍 University of California, Riverside – Prof. Bryan M. Wong’s Group
A new postdoctoral position is available immediately in the multidisciplinary group of Prof. Bryan M. Wong at UC Riverside, focusing on method development and applications in quantum-mechanical systems, including:
🧪 Time-dependent DFT
🔬 Electron scattering
🧭 Quantum dynamics in periodic or solvated systems
🔍 Additional areas (optional depending on expertise):
• Excited states • Plasmonics • DFTB • ML for materials
Collaboration with Lawrence Berkeley National Lab (LBNL) on exascale/TD-DFT projects is also possible.
📌 Responsibilities:
• Perform and develop quantum calculations
• Publish research articles
• Mentor graduate students
• Present at conferences
💰 Salary per UC scale and experience.
🌐 Group website: www.bmwong-group.com
📧 Apply by sending CV + expertise summary to: bryan.wong@ucr.edu
📍 University of California, Riverside – Prof. Bryan M. Wong’s Group
A new postdoctoral position is available immediately in the multidisciplinary group of Prof. Bryan M. Wong at UC Riverside, focusing on method development and applications in quantum-mechanical systems, including:
🧪 Time-dependent DFT
🔬 Electron scattering
🧭 Quantum dynamics in periodic or solvated systems
🔍 Additional areas (optional depending on expertise):
• Excited states • Plasmonics • DFTB • ML for materials
Collaboration with Lawrence Berkeley National Lab (LBNL) on exascale/TD-DFT projects is also possible.
📌 Responsibilities:
• Perform and develop quantum calculations
• Publish research articles
• Mentor graduate students
• Present at conferences
💰 Salary per UC scale and experience.
🌐 Group website: www.bmwong-group.com
📧 Apply by sending CV + expertise summary to: bryan.wong@ucr.edu
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New GOAT and DOCKER Features - ORCA 6.1 Release Event - 10
https://youtube.com/watch?v=CIwyu0FH5RU&si=eiPq9cM5hkZRmNLA
https://youtube.com/watch?v=CIwyu0FH5RU&si=eiPq9cM5hkZRmNLA
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Opportunity for computational chemist at Vertex (Boston MA USA) ref: REQ-26016 #CADD #CompChem #cheminformatics #ChemJobs
https://vrtx.wd501.myworkdayjobs.com/en-US/Vertex_Careers/job/Boston-MA/Computational-Chemistry-Senior-Research-Scientist_REQ-26016?shared_id=c4246a60-3e55-4e8e-90b4-48ad3d83bdde
https://vrtx.wd501.myworkdayjobs.com/en-US/Vertex_Careers/job/Boston-MA/Computational-Chemistry-Senior-Research-Scientist_REQ-26016?shared_id=c4246a60-3e55-4e8e-90b4-48ad3d83bdde
Myworkdayjobs
Computational Chemistry Senior Research Scientist
Job Denoscription Research Scientist, Computational Drug Design General Summary: We are seeking a highly motivated and experienced computational chemist to join our Computational Drug Design group in Boston. This individual will be responsible for contributing…
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IGMPlot - A code using either promolecular or QM density with IGM-δg index for detecting and plotting interactions.
http://igmplot.univ-reims.fr
http://igmplot.univ-reims.fr
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🚨 NOW OPEN: RFP for Anton 3 – Specialized MD Supercomputer Access
The Pittsburgh Supercomputing Center (PSC) is requesting proposals to compute on Anton 3, a supercomputer designed by D. E. Shaw Research for ultra-fast molecular dynamics (MD) simulations of biological systems with millions of atoms.
⚡️ Anton 3 can simulate microseconds per day and is available at no cost for non-commercial biomedical research.
👩🔬 Faculty and staff at U.S. academic or non-profit institutions — including first-time Anton users — are encouraged to apply.
📅 Proposal deadline: Tuesday, October 21, 2025
📺 Two webinars to assist applicants will be held on Monday, September 22.
📄 Full RFP, benchmarks, and webinar registration:
👉 https://www.psc.edu/resources/anton
The Pittsburgh Supercomputing Center (PSC) is requesting proposals to compute on Anton 3, a supercomputer designed by D. E. Shaw Research for ultra-fast molecular dynamics (MD) simulations of biological systems with millions of atoms.
⚡️ Anton 3 can simulate microseconds per day and is available at no cost for non-commercial biomedical research.
👩🔬 Faculty and staff at U.S. academic or non-profit institutions — including first-time Anton users — are encouraged to apply.
📅 Proposal deadline: Tuesday, October 21, 2025
📺 Two webinars to assist applicants will be held on Monday, September 22.
📄 Full RFP, benchmarks, and webinar registration:
👉 https://www.psc.edu/resources/anton
PSC
Anton 3
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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
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
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🧪 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
🔗 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
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Best Practices for Developing Monte Carlo Methodologies in Molecular Simulations
https://doi.org/10.33011/livecoms.6.1.3289
https://doi.org/10.33011/livecoms.6.1.3289
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