Philippe H. Hünenberger - Publications, H-index & Citations

Philippe H. Hünenberger

ETH Zurich

55H指数

163论文数

1.3W被引数

收录论文 87

发表时间

Torsion angular bin strings: algorithmic update and additional validation 扭转角分箱字符串：算法更新与额外验证

Journal of Cheminformatics

IF5.7

2026-04-13

OAAI

Jessica Braun; Djahan Lamei; Philippe H. Hünenberger; Gregory A. Landrum; Sereina Riniker

Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-05-14

OAAI

Champion, Candide; Hunenberger, Philippe H.; Riniker, Sereina

Simulation of aqueous solutes using the adaptive solvent-scaling (AdSoS) scheme

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2023-12-15

OAAI

Kubincova, Alzbeta; Riniker, Sereina; Hunenberger, Philippe H.

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

IF5.5

2023-03-15

OAAI

Oliveira, Marina P.; Hunenberger, Philippe H.

Development of an open-source software for isomer enumeration

JOURNAL OF CHEMINFORMATICS

IF5.7

2023-01-22

OAAI

Rieder, Salome R.; Oliveira, Marina P.; Riniker, Sereina; Hunenberger, Philippe H.

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

IF5.5

2022-10-03

OAAI

Oliveira, Marina P.; Goncalves, Yan M. H.; Gheta, S. Kashef Ol; Rieder, Salome R.; Horta, Bruno A. C.; Huenenberger, Philippe H.

Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2022-09-13

OAAI

Rieder, Salome R.; Ries, Benjamin; Kubincova, Alzbeta; Champion, Candide; Barros, Emilia P.; Huenenberger, Philippe H.; Riniker, Sereina

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

IF5.3

2022-06-08

OAAI

Rieder, Salome R.; Ries, Benjamin; Schaller, Kay; Champion, Candide; Barros, Emilia P.; Huenenberger, Philippe H.; Riniker, Sereina

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

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2022-03-22

OAAI

Ries, Benjamin; Rieder, Salome; Rhiner, Clemens; Huenenberger, Philippe H.; Riniker, Sereina

Simultaneous parametrization of torsional and third-neighbor interaction terms in force-field development: The LLS-SC algorithm

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2022-02-08

PREAI

Goncalves, Yan M. H.; Kashefolgheta, Sadra; Oliveira, Marina P.; Hunenberger, Philippe H.; Horta, Bruno A. C.

Solvent-scaling as an alternative to coarse-graining in adaptive-resolution simulations: The adaptive solvent-scaling (AdSoS) scheme

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2021-09-07

OAAI

Kubincova, Alzbeta; Riniker, Sereina; Huenenberger, Philippe H.

Efficient Alchemical Intermediate States in Free Energy Calculations Using.-Enveloping Distribution Sampling

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-09-03

PREAI

Koenig, Gerhard; Ries, Benjamin; Huenenberger, Philippe H.; Riniker, Sereina

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

IF5.5

2020-11-24

OAAI

Oliveira, Marina P.; Andrey, Maurice; Rieder, Salome R.; Kern, Leyla; Hahn, David F.; Riniker, Sereina; Horta, Bruno A. C.; Huenenberger, Philippe H.

Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-11-04

OAAI

Kashefolgheta, Sadra; Oliveira, Marina P.; Rieder, Salome R.; Horta, Bruno A. C.; Acree, William E., Jr.; Hunenberger, Philippe H.

An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-08-14

OAAI

Konig, Gerhard; Glaser, Nina; Schroeder, Benjamin; Kubincova, Alzbeta; Hunenberger, Philippe H.; Riniker, Sereina

Interfacial solvation can explain attraction between like-charged objects in aqueous solution

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-03-13

OAAI

Kubincova, Alzbeta; Hunenberger, Philippe H.; Krishnan, Madhavi

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

IF5.5

2020-03-10

PREAI

Hahn, David F.; Zarotiadis, Rhiannon A.; Huenenberger, Philippe H.

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

IF5.5

2020-01-29

PREAI

Hahn, David F.; Konig, Gerhard; Hunenberger, Philippe H.

Alchemical Free-Energy Calculations by Multiple-Replica λ-Dynamics: The Conveyor Belt Thermodynamic Integration Scheme

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-03-01

PREAI

Hahn, David F.; Hunenberger, Philippe H.

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

IF5.5

2019-01-18

PREAI

Goncalves, Yan M. H.; Senac, Caroline; Fuchs, Patrick F. J.; Hunenberger, Philippe H.; Horta, Bruno A. C.

研究方向