More on ``Better models of water"

EXAMPLE PUBLICATIONS:

Lewis Bass, Luke H Elder, Dan E Folescu, Negin Forouzesh, Igor S Tolokh, Anuj Karpatne, Alexey V. Onufriev, ``Improving the Accuracy of Physics-Based Hydration-Free Energy Predictions by Machine Learning the Remaining Error Relative to the Experiment", Journal of Chemical Theory and Computation, 20, 396–410 (2024).

Egor S. Kolesnikov, Yeyue Xiong, and Alexey V. Onufriev, ``Implicit Solvent with Explicit Ions Generalized Born Model in Molecular Dynamics: Application to DNA", Journal of Chemical Theory and Computation, 20, 8724-8739 (2024).

Yeyue Xiong, Saeed Izadi, and Alexey V. Onufriev, ``Fast Polarizable Water Model for Atomistic Simulations", Journal of Chemical Theory and Computation, 18, 6324–6333 (2022).

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RELATED PROJECTS:

• H++ -- an automated web-based server for estimating pKs and adding missing hydrogens to macromolecules.

• Implicit solvation -- the Generalized Born continuum solvent model for macromolecules.