A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
HTMD: Programming Environment for Molecular Discovery
a python package for the interfacial analysis of molecular simulations
Pore generator for molecular simulations.
A lightweight package to parse and process molecular simulation files
Ultidock: An Open-Source Docking Pipeline with GPU Acceleration, Automated Cavity Detection, and Molecular Dynamics Integration
AI-driven framework for automated ChIMES model development
Quantum Computing Exploration: Molecular simulator prototype built with IBM Qiskit. A hands-on proof of concept developed in hours, demonstrating practical application of quantum algorithms for chemical modeling and my ability to rapidly prototype with advanced technologies.
Decoding atoms and molecules from trajectories.
Diffusions maps using JAX
หนังสืออัลกอริทึมสำหรับการจำลองทางคอมพิวเตอร์ของระบบโมเลกุล
Add a description, image, and links to the molecular-simulations topic page so that developers can more easily learn about it.
To associate your repository with the molecular-simulations topic, visit your repo's landing page and select "manage topics."