Exploring the Limits of the Generalized CHARMM and AMBER Force Fields through Predictions of Hydration Free Energy of Small Molecules
A Chakravorty, A Hussain, LF Cervantes… - Journal of Chemical …, 2024 - ACS Publications
Accurate force field parameters, potential energy functions, and receptor-ligand models are
essential for modeling the solvation and binding of drug-like molecules to a receptor. A large …
essential for modeling the solvation and binding of drug-like molecules to a receptor. A large …
Predicting solvation free energies with an implicit solvent machine learning potential
S Röcken, AF Burnet, J Zavadlav - arXiv preprint arXiv:2406.00183, 2024 - arxiv.org
Machine learning (ML) potentials are a powerful tool in molecular modeling, enabling ab
initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations …
initio accuracy for comparably small computational costs. Nevertheless, all-atom simulations …
Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential
J Karwounopoulos, Z Wu, S Tkaczyk, S Wang… - 2024 - chemrxiv.org
We present a comprehensive study investigating the potential gain in accuracy for
calculating absolute solvation free energies (ASFE) using a neural network potential to …
calculating absolute solvation free energies (ASFE) using a neural network potential to …