Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization

por Oliveira, Marina P., Hünenberger, Philippe H.
Publicado 2023

Systematic optimization of a fragment-based force field against experimental pure-liquid properties considering large compound families: application to oxygen and nitrogen compound...

por P. Oliveira, Marina, Hünenberger, Philippe H.
Publicado 2021

Absolute Single-Molecule Entropies from Quasi-Harmonic Analysis of Microsecond Molecular Dynamics: Correction Terms and Convergence Properties

por Baron, Riccardo, Hünenberger, Philippe H., McCammon, J. Andrew
Publicado 2009

Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies

por Kashefolgheta, Sadra, Wang, Shuzhe, Acree, William E., Hünenberger, Philippe H.
Publicado 2021

The Role of Surface Chemistry in the Orientational Behavior of Water at an Interface

por Walker-Gibbons, Rowan, Kubincová, Alžbeta, Hünenberger, Philippe H., Krishnan, Madhavi
Publicado 2022

RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology

por Ries, Benjamin, Rieder, Salomé, Rhiner, Clemens, Hünenberger, Philippe H., Riniker, Sereina
Publicado 2022

Development of an open-source software for isomer enumeration

por Rieder, Salomé R., Oliveira, Marina P., Riniker, Sereina, Hünenberger, Philippe H.
Publicado 2023

Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molec...

por Rieder, Salomé R., Ries, Benjamin, Schaller, Kay, Champion, Candide, Barros, Emilia P., Hünenberger, Philippe H., Riniker, Sereina
Publicado 2022

Comparison of the United- and All-Atom Representations of (Halo)alkanes Based on Two Condensed-Phase Force Fields Optimized against the Same Experimental Data Set

por Oliveira, Marina P., Gonçalves, Yan M. H., Ol Gheta, S. Kashef, Rieder, Salomé R., Horta, Bruno A. C., Hünenberger, Philippe H.
Publicado 2022