Publications by authors named "Pascal T Merz"

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Leveraging a Separation of States Method for Relative Binding Free Energy Calculations in Systems with Trapped Waters.
Swapnil Wagle, Pascal T Merz, Yunhui Ge, Christopher I Bayly, David L Mobley

J Chem Theory Comput· December 2024

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alchemlyb: the simple alchemistry library.
Zhiyi Wu, David L Dotson, Irfan Alibay, Bryce K Allen, Mohammad Soroush Barhaghi, Pascal T Merz

J Open Source Softw· September 2024

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Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.
Wei-Tse Hsu, Valerio Piomponi, Pascal T Merz, Giovanni Bussi, Michael R Shirts

J Chem Theory Comput· March 2023

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physical_validation: A Python package to assess the physical validity of molecular simulation results.
Pascal T Merz, Wei-Tse Hsu, Matt W Thompson, Simon Boothroyd, Chris C Walker

J Open Source Softw· January 2022

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Testing for physical validity in molecular simulations.
Pascal T Merz, Michael R Shirts

PLoS One· February 2019

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A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set.
Bruno A C Horta, Pascal T Merz, Patrick F J Fuchs, Jozica Dolenc, Sereina Riniker

J Chem Theory Comput· August 2016

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