Publications by authors named "A Baskerville"

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Basic Stability Tests of Machine Learning Potentials for Molecular Simulations in Computational Drug Discovery.
Kavindri Ranasinghe, Adam L Baskerville, Geoffrey P F Wood, Gerhard König

J Chem Inf Model· September 2025

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Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.
Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu, Adam L Baskerville, Gerhard König

J Chem Theory Comput· January 2025

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Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential.
Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville

J Phys Chem B· July 2024

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Correlated energy from radial density-energy relations.
Adam L Baskerville, Conor Gray, Hazel Cox

R Soc Open Sci· March 2023

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Reparametrization of the Colle-Salvetti formula.
Adam L Baskerville, Msugh Targema, Hazel Cox

R Soc Open Sci· January 2022

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