Setup Instructions Ensure you have Python 3.8+ installed Install dependencies: pip install -r requirements.txt Run the game: python main.py ...

PaCS-Q is an open-source Python toolkit that simplifies QM/MM MD and MD simulations, making complex pathway sampling accessible and user-friendly. Seamlessly integrated with the AMBER MD suite, it ...

The radar simulation requires various parameters, including: Pulse Width: Duration of each pulse. Pulse Repetition Frequency (PRF): Rate at which pulses are transmitted. Operating Frequency: Frequency ...

Del Tatto et al. developed a framework for determining causal links in molecular simulations. The framework uses two ...

Here we use cryogenic electron microscopy to determine the structure of TbAQP2 from Trypanosoma brucei, bound to either the substrate glycerol or to the sleeping sickness drugs, pentamidine or ...

To adapt Boltz-2 to binding affinity predictions, the training set was expanded into new territories, including molecular dynamics simulations, such as MISATO, mdCATH, and ATLAS, and experimental ...