Pascal T. Merz

New integrator framework for GROMACS

Michael R. Shirts, Pascal T. Merz, Mark James Abraham, 2019 .

physical_validation: A Python package to assess the physical validity of molecular simulation results

Michael R. Shirts, Pascal T. Merz, Simon Boothroyd, 2022, J. Open Source Softw..

A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set.

Pascal T. Merz, P. Hünenberger, S. Riniker, 2016, Journal of chemical theory and computation.

Adding alchemical variables to metadynamics to enhance sampling in free energy calculations

Pascal T. Merz, M. Shirts, G. Bussi, 2022, 2206.01329.

Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.

Michael R. Shirts, Pascal T. Merz, M. Shirts, 2022, Journal of chemical theory and computation.

Testing for physical validity in molecular simulations

Michael R Shirts, Michael R. Shirts, Pascal T. Merz, 2018, PloS one.

Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.

Pascal T. Merz, M. Shirts, G. Bussi, 2023, Journal of chemical theory and computation.