Philippe H Hünenberger

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2019-2024
Publications (10 Years): 20

Top Topics

Aqueous Solution

Molecular Dynamics Simulations

High Efficiency

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Journal of chemical information and modeling

This page only lists publications with an associated author ORCID identifier.

Publications

Candide Champion, Philippe H Hünenberger, Sereina Riniker
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations. Journal of chemical theory and computation 20 (10) (2024)
Candide Champion, Philippe H Hünenberger, Sereina Riniker
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations. Journal of chemical theory and computation 20 (10) (2024)
Candide Champion, Philippe H Hünenberger, Sereina Riniker
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations. Journal of chemical theory and computation 20 (10) (2024)
Candide Champion, Philippe H Hünenberger, Sereina Riniker
Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations. Journal of chemical theory and computation (2024)
Marina P Oliveira, Philippe H Hünenberger
Influence of the Lennard-Jones Combination Rules on the Simulated Properties of Organic Liquids at Optimal Force-Field Parametrization. Journal of chemical theory and computation (2023)
Salomé R Rieder, Benjamin Ries, Alžbeta Kubincová, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff. The Journal of chemical physics 157 (10) (2022)
Salomé R Rieder, Benjamin Ries, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Replica-Exchange Enveloping Distribution Sampling: Calculation of Relative Free Energies in GROMOS. Chimia 76 (4) (2022)
Marina P Oliveira, Yan M H Gonçalves, S Kashef Ol Gheta, Salomé R Rieder, Bruno A C Horta, Philippe H Hünenberger
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. Journal of chemical theory and computation 18 (11) (2022)
Salomé R Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emilia P Barros, Philippe H Hünenberger, Sereina Riniker
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules. Journal of chemical information and modeling 62 (12) (2022)
Benjamin Ries, Salomé R Rieder, Clemens Rhiner, Philippe H Hünenberger, Sereina Riniker
RestraintMaker: a graph-based approach to select distance restraints in free-energy calculations with dual topology. Journal of computer-aided molecular design 36 (3) (2022)
Rowan Walker-Gibbons, Alžbeta Kubincová, Philippe H Hünenberger, Madhavi Krishnan
The Role of Surface Chemistry in the Orientational Behavior of Water at an Interface. The journal of physical chemistry. B 126 (25) (2022)
Gerhard König, Benjamin Ries, Philippe H Hünenberger, Sereina Riniker
Efficient Alchemical Intermediate States in Free Energy Calculations Using λ-Enveloping Distribution Sampling. Journal of chemical theory and computation 17 (9) (2021)
Alžbeta Kubincová, Philippe H Hünenberger, Madhavi Krishnan
Interfacial solvation can explain attraction between like-charged objects in aqueous solution. The Journal of chemical physics 152 (10) (2020)
David F Hahn, Gerhard König, Philippe H Hünenberger
Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ-Variations, λ-Extrapolations, and Biasing. Journal of chemical theory and computation 16 (3) (2020)
David F Hahn, Rhiannon A Zarotiadis, Philippe H Hünenberger
The Conveyor Belt Umbrella Sampling (CBUS) Scheme: Principle and Application to the Calculation of the Absolute Binding Free Energies of Alkali Cations to Crown Ethers. Journal of chemical theory and computation 16 (4) (2020)
Sadra Kashefolgheta, Marina P Oliveira, Salomé R Rieder, Bruno A C Horta, William E Acree, Philippe H Hünenberger
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies. Journal of chemical theory and computation 16 (12) (2020)
Marina P Oliveira, Maurice Andrey, Salomé R Rieder, Leyla Kern, David F Hahn, Sereina Riniker, Bruno A C Horta, Philippe H Hünenberger
Systematic Optimization of a Fragment-Based Force Field against Experimental Pure-Liquid Properties Considering Large Compound Families: Application to Saturated Haloalkanes. Journal of chemical theory and computation 16 (12) (2020)
Gerhard König, Nina Glaser, Benjamin Schroeder, Alžbeta Kubincová, Philippe H Hünenberger, Sereina Riniker
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. Journal of chemical information and modeling 60 (11) (2020)
Yan M H Gonçalves, Caroline Senac, Patrick F J Fuchs, Philippe H Hünenberger, Bruno A C Horta
Influence of the Treatment of Nonbonded Interactions on the Thermodynamic and Transport Properties of Pure Liquids Calculated Using the 2016H66 Force Field. Journal of chemical theory and computation 15 (3) (2019)
David F Hahn, Philippe H Hünenberger
Alchemical Free-Energy Calculations by Multiple-Replica λ-Dynamics: The Conveyor Belt Thermodynamic Integration Scheme. Journal of chemical theory and computation 15 (4) (2019)