Build quantum circuits natively in Fortran, C++, and Julia using Qiskit’s C API, connecting to its high-performance Rust core ...

Computational Biology Internship at Meril in Delhi: eligibility, structural biology skills, drug discovery work, and how to apply.

Enzymes are often described as molecular machines that recognize and process specific molecules. However, they are not rigid ...

Enzymes are often described as molecular machines that recognize and process specific molecules. However, they are not rigid ...

The other day, I introduced the procedure for calculating the IR spectrum of azobenzene using machine learning potentials. As ...

For most of the past decade, moving HPC workloads to the cloud was treated as a strategic question. The technical gaps were ...

Artificial intelligence is transforming chemistry from analyzing molecules to designing them with unprecedented precision. Join three leading researchers as they explore how AI, molecular simulations, ...

Upon its official debut, GPT-6 Astra has completely dominated all mainstream industry AI leaderboards with unrivaled performance, setting a new unprecedented benchmark that no other competing large ...

I honestly hate making predictions. Sometimes I overthink and overanalyze them to death, sometimes I try to find alternative approaches, and sometimes I simply aim for glory. No matter what, I usually ...

CH4114_Molecular_Simulation_Tutorials/ ├── README.md # ← you are here ├── pyproject.toml # project metadata + dependencies (managed by uv) ├── uv ...

In this tutorial, we explore FAIRChem v2 and the UMA universal machine-learning interatomic potential as a unified framework for atomistic simulation across molecular chemistry, catalysis, and ...

Molecular clocks use DNA sequence variation to estimate evolutionary relationships and divergence times between species. This repository explores the computational techniques behind molecular clock ...