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
For visual atomistic modeling
AI-driven framework for automated ChIMES model development
หนังสืออัลกอริทึมสำหรับการจำลองทางคอมพิวเตอร์ของระบบโมเลกุล
Ultidock: An Open-Source Docking Pipeline with GPU Acceleration, Automated Cavity Detection, and Molecular Dynamics Integration
Diffusions maps using JAX
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.
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