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Category:All HeadlinesWorld & GeopoliticsMarkets & EconomyTech & AIPoliticsSearch results for: "Building Custom Atomistic" (30 stories)

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Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit
Lead StoryNVIDIA Developerscience
Apr 14

Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit

<a href="https://news.google.com/rss/articles/CBMi3gFBVV95cUxPTHV3Y0VSZFNhNk1YcFpTdEwyTF9DcDNVZ0I5aEppZE9CTUF6UDRFdmhQLWVXS3BzakFUUmR4OWFlTC1UR1QyUGl4VjVhOTJ0aUtkOXkwMUtsODJlaWFlRmZ1MzhzNlRrNUl0aWtHczVCTFg4ZWVfQU1hTU5JbkgtWEtEZHhSSnlBb3lHV19GbDhFazExQ1lNdHEwdlJkVlBzZDJYcTdJU3JNaVprQjJVWG81ekpYY3hFQTlRd0pUV2NzVFdBQTMwb2lTRldSVm1qRVB5YjBsaE81NXNZdFE?oc=5" target="_blank">Building Custom Atomistic Simulation Workflows for Chemistry and Materials Science with NVIDIA ALCHEMI Toolkit</a>  <font color="#6f6f6f">NVIDIA Developer</font>

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Conserved macromolecular architecture of poplar secondary cell walls revealed by ssNMR and atomistic modeling
Naturegeneral

Conserved macromolecular architecture of poplar secondary cell walls revealed by ssNMR and atomistic modeling

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How AI Coding Agents Can Unlock Materials Simulation with NVIDIA ALCHEMI Toolkit | NVIDIA Technical Blog
NVIDIA Developertech

How AI Coding Agents Can Unlock Materials Simulation with NVIDIA ALCHEMI Toolkit | NVIDIA Technical Blog

<a href="https://news.google.com/rss/articles/CBMitgFBVV95cUxQaU5NTHhYaE9LOXVTMlhmVDF1MHUzejY5cnAwaWpndWlocV9zMUNzRlhMZHJNQlU1SDdIT0d1Q194WTZRYldLbzIzWTNUOW9Jc3F0QlA5aFlDV1RFYjlZdXdPSWJ6M0tWOS1rdm1pVXh4a0NNcVZVSTZiMlo2eWViV0ZTcld3ZGhXLW1JYTBMTU5hcDJ4eElPVi14aXFNU284UHpYVFNReWo0bURjUTZXZVduS21HZw?oc=5" target="_blank">How AI Coding Agents Can Unlock Materials Simulation with NVIDIA ALCHEMI Toolkit | NVIDIA Technical Blog</a>  <font color="#6f6f6f">NVIDIA Developer</font>

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Top AI Systems for Science & Engineering Discovery: Mid-2026
Mediumtech

Top AI Systems for Science & Engineering Discovery: Mid-2026

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Optimal invariant sets for atomistic machine learning
Naturegeneral

Optimal invariant sets for atomistic machine learning

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AI agents set to democratise computational chemistry
Chemistry Worldtech

AI agents set to democratise computational chemistry

<a href="https://news.google.com/rss/articles/CBMipwFBVV95cUxNX0lTUHJWQnZoTjZVaVhqQzRRMDJtQklVZnRhQXJjZjZuVkEwU1R3WjVGRkFIOExGcVBUZTlrQ2xsZ2R3ZDZmendWTE5KSFB1MV9BOTMzRDZXOV82QUxzS2V6ZVMzS0ZWWnA2U1Y2TlpoVG5aZlRoTW5QakJIU0JobEFmUFBfSjV5VXFUT3NHNUtGRDBjaDRpZDBkdWdTM014QTRDNmdXUQ?oc=5" target="_blank">AI agents set to democratise computational chemistry</a>  <font color="#6f6f6f">Chemistry World</font>

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Accelerating AI-Powered Chemistry and Materials Science Simulations with NVIDIA ALCHEMI Toolkit-Ops
NVIDIA Developertech

Accelerating AI-Powered Chemistry and Materials Science Simulations with NVIDIA ALCHEMI Toolkit-Ops

<a href="https://news.google.com/rss/articles/CBMizwFBVV95cUxQYkNXZ19Wa0FUNDh0enpSWHJfY1Y1Q1U5SXJpSTlWdzgyc0w1ZjBtTEczd003eE1DX0t6UHJZTzhoZElMQnRsb1BfeEJZbGN2X1h0UVM4cU43TkpIMGZBTjQzTnJ2UVRwRXV6eXZfTWVOcEhaOFpFSW92S2pwOUFWU0ZEcjM1OS0xQ01jY2NrX1JlUEt5TXU3VkNhRXozb2F3TzNJOG1PRXJXZ2V0MWlVbHM3cngxTDZsQmZWR0wxN3Bob3I5OURGQlZtRk9hdmM?oc=5" target="_blank">Accelerating AI-Powered Chemistry and Materials Science Simulations with NVIDIA ALCHEMI Toolkit-Ops</a>  <font color="#6f6f6f">NVIDIA Developer</font>

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Probing protein stability: towards a computational atomistic, reliable, affordable, and improvable model
Frontiersgeneral

Probing protein stability: towards a computational atomistic, reliable, affordable, and improvable model

<a href="https://news.google.com/rss/articles/CBMioAFBVV95cUxPc191bVhKek5UTmhyUm9DeHpobE9sSTAyOE9JVmpBeDFBYUdrdFRUS0NBRGxkZW1kbGI0U2d6UEhTczRwREhJVnlyejVHaXVHanFNZnh1emxIWlh4YXNFVmdteXJrd1ZJM1o4R3JXdDVaLTd3c05JVlVfNlRKbFF1WkJLNGxLT2ZLNFJBd0VCTGl1OW4wZTdSM0s4MFJuX3Bt?oc=5" target="_blank">Probing protein stability: towards a computational atomistic, reliable, affordable, and improvable model</a>  <font color="#6f6f6f">Frontiers</font>

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: a first-principles approach supported by electrochemical validation
Naturegeneral

: a first-principles approach supported by electrochemical validation

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE1oZjNVV1JXdy1XSU5GWUp3dWpma0tfYXFVT0prY0Nya0tVMFRvazhOcjU2UWRzOHNlV0JVaWtlVjNmT18xVUhMTEJrSGVjajAwaDdBU2toRzk0ZHN2TGJj?oc=5" target="_blank">: a first-principles approach supported by electrochemical validation</a>  <font color="#6f6f6f">Nature</font>

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New Computer Simulations Help Scientists Advance Energy-Efficient Microelectronics
Berkeley Lab News Center (.gov)general

New Computer Simulations Help Scientists Advance Energy-Efficient Microelectronics

<a href="https://news.google.com/rss/articles/CBMivgFBVV95cUxOcjdkbGYyNEkyeEZiMTVIZlVua3NoeG9TTllKTXVqcWhucEs5U0NTUV9VenRQWEs5TFNJRHZuVjRaOGp6MEFNbjVoWjI3eUZkVTExUVBFbVZOa1pBSnRPc0tld1NWOGlWaGhqUUhlMUYzcGN6VWtRTTU4a1k3UWhGcEtMcHMxblE0Nlg3Wm03QzNyb2JMRU50amY2ZzYyeXRkbmZ5QkY5YllVT1M0ZnRjR3JpS3VFTHFIdTFBUEJ3?oc=5" target="_blank">New Computer Simulations Help Scientists Advance Energy-Efficient Microelectronics</a>  <font color="#6f6f6f">Berkeley Lab News Center (.gov)</font>

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Revolutionizing Semiconductor Development With GPU-Enhanced Atomistic Modeling
Semiconductor Engineeringgeneral

Revolutionizing Semiconductor Development With GPU-Enhanced Atomistic Modeling

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Faster Chemistry and Materials Discovery with AI-Powered Simulations Using NVIDIA ALCHEMI
NVIDIA Developertech

Faster Chemistry and Materials Discovery with AI-Powered Simulations Using NVIDIA ALCHEMI

<a href="https://news.google.com/rss/articles/CBMiwgFBVV95cUxOWnROenR3RTVzM2NoeFBsSmlfUmJQNUdCMUtOVlJpZm9GcWFrUGlDczVqTWtiY1JEdFcwTlZEem5wOGt5aFZLOWhubVIxYWRxa3ZGemozRHJKQUlPbXR1aUZOZjNHSDNEb3FBaWNzaHhsOHNDNnUxSzZwbGQwLU50N3R2UUVlRjVuZXR6QXg2UVl4eEcwOUtRcUlsTnFIaVFCOUpVTmNiSS1icVpPYUR4RlhrTDMtX0IwT1FVbTdVVUVwUQ?oc=5" target="_blank">Faster Chemistry and Materials Discovery with AI-Powered Simulations Using NVIDIA ALCHEMI</a>  <font color="#6f6f6f">NVIDIA Developer</font>

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Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Naturetech

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

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Enabling Scalable AI-Driven Molecular Dynamics Simulations | NVIDIA Technical Blog
NVIDIA Developertech

Enabling Scalable AI-Driven Molecular Dynamics Simulations | NVIDIA Technical Blog

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Atomistic insights into the magnetic-field modulation of the $$\hbox {A}_{2A}$$ adenosine receptor | Scientific Reports
Naturegeneral

Atomistic insights into the magnetic-field modulation of the $$\hbox {A}_{2A}$$ adenosine receptor | Scientific Reports

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Atomistic characterization of the maturation mechanisms in the HIV-1 capsid domain
Naturetech

Atomistic characterization of the maturation mechanisms in the HIV-1 capsid domain

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE5TNGFHOVBWanBDTE1LYkZ2YnNPVUctaUpCVkFyQkkza3RnNTRDYUFSQTJhWWstZ1FzUUZFYmVOYW0yYk90QWJiVWZEVVdueGZTY3lERFI5TEZ5NDByZDQw?oc=5" target="_blank">Atomistic characterization of the maturation mechanisms in the HIV-1 capsid domain</a>  <font color="#6f6f6f">Nature</font>

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Accelerated Computing Holds the Key to Democratized Drug Discovery
NVIDIA Developergeneral

Accelerated Computing Holds the Key to Democratized Drug Discovery

<a href="https://news.google.com/rss/articles/CBMiqgFBVV95cUxNSnA2ZzNnSmFnNGtlYnBOYTZ3N2JZZnRaejVhY1MzYlNFd0Q2ZzlXaGVibmdSMVhLNk1pMmxNYWdVc0g2RVBUWEZ2RGNoTE1zaXpwTlpPQU54bHUyZ1BGVDhIbkctMEhBR0R4LWpObzhSWXV5NGlCOVZNTEVNUGNOZXh0SkpLQWl4SHFBZzZBY1VwaDBvdG9LMDJyNktScDlBN1JsWktrZHN0Zw?oc=5" target="_blank">Accelerated Computing Holds the Key to Democratized Drug Discovery</a>  <font color="#6f6f6f">NVIDIA Developer</font>

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Activation entropy of dislocation glide in body-centered cubic metals from atomistic simulations
Naturegeneral

Activation entropy of dislocation glide in body-centered cubic metals from atomistic simulations

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An automated framework for exploring and learning potential-energy surfaces
Naturegeneral

An automated framework for exploring and learning potential-energy surfaces

<a href="https://news.google.com/rss/articles/CBMiX0FVX3lxTE8zemVOdUh4Ynp3M1RjMXFUU0VIM1JUaVNQTjloM0JaVXREREpPSkpXVkFZV3gxNnA5Q2VVT1ZpUTlvdmNmaVhnS3pkOWRma3c4SUdvbnBrdElrSTJhalYw?oc=5" target="_blank">An automated framework for exploring and learning potential-energy surfaces</a>  <font color="#6f6f6f">Nature</font>

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Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials
Naturegeneral

Polyply; a python suite for facilitating simulations of macromolecules and nanomaterials

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Atomistic simulations of polysaccharide materials for insights into their crystal structure, nanostructure, and dissolution mechanism
Naturegeneral

Atomistic simulations of polysaccharide materials for insights into their crystal structure, nanostructure, and dissolution mechanism

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Computational chemistry unlocked: A record-breaking dataset to train AI models has launched
Phys.orgtech

Computational chemistry unlocked: A record-breaking dataset to train AI models has launched

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Predicting Bond Energies with AI
NVIDIA Developertech

Predicting Bond Energies with AI

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Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning
Natureworld

Fine-tuning foundation models of materials interatomic potentials with frozen transfer learning

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CHARMM-GUI Multicomponent Assembler for modeling and simulation of complex multicomponent systems
Naturegeneral

CHARMM-GUI Multicomponent Assembler for modeling and simulation of complex multicomponent systems

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Automated discovery of a robust interatomic potential for aluminum
Naturegeneral

Automated discovery of a robust interatomic potential for aluminum

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High-resolution structures of a thermophilic eukaryotic 80S ribosome reveal atomistic details of translocation
Naturetech

High-resolution structures of a thermophilic eukaryotic 80S ribosome reveal atomistic details of translocation

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Mechanistic insights on Bi-potentiodynamic control towards atomistic synthesis of electrocatalysts for hydrogen evolution reaction
Naturegeneral

Mechanistic insights on Bi-potentiodynamic control towards atomistic synthesis of electrocatalysts for hydrogen evolution reaction

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A fundamental mass transport model based on molecular insights for pervaporation desalination
Natureworld

A fundamental mass transport model based on molecular insights for pervaporation desalination

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Quantum Mechanics-Enhanced Drug Discovery Using QUELO-G and CUDA Graphs | NVIDIA Technical Blog
NVIDIA Developertech

Quantum Mechanics-Enhanced Drug Discovery Using QUELO-G and CUDA Graphs | NVIDIA Technical Blog

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"Building Custom Atomistic" — Live Google News Trends & Headlines