Adaptive biasing force (ABF) & umbrella sampling (US) simulations to calculate membrane permeability
MIT License
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows av...
A lightweight python package for reading and writing VASP ML_AB files
A python toolset for calculating and adding salt concentration to solvated atomistic systems
Guaranteed Conservation of Momentum for Learning Particle-based Fluid Dynamics (NeurIPS '22)
Learning Protein-Ligand Affinity with Atomic Environment Vectors
QM-based enzyme model generation and validation.
The solution for modelling pervaporation membrane performance based on experimental data
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
Open source code for AlphaFold.
Quick tools for materials chemistry
A Python toolkit for the analyis of lipid membrane simulations
Shallow water equations solver with finite differences written in Python. Arakawa C-grid, Arakawa...