Alžbeta Kubincová

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

Alžbeta Kubincová, Philippe H. Hünenberger, Madhavi Krishnan · The Journal of Chemical Physics · 2020 · 35 citations · Full text

Colloidal Material, Engineering, Like-charged Colloidal Particles +18

Reaction-field electrostatics in molecular dynamics simulations: development of a conservative scheme compatible with an atomic cutoff

Alžbeta Kubincová, Sereina Riniker, Philippe H. Hünenberger · Physical Chemistry Chemical Physics · 2020 · 30 citations · Full text

Engineering, Straight-cutoff Truncation, Computational Chemistry +19

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

Rowan Walker-Gibbons, Alžbeta Kubincová, Philippe H. Hünenberger et al. · The Journal of Physical Chemistry B · 2022 · 29 citations · Full text

Engineering, Fluid Mechanics, Wetting +18

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

Gerhard König, Nina Glaser, Benjamin Schroeder et al. · Journal of Chemical Information and Modeling · 2020 · 27 citations · Full text

Engineering, Computational Chemistry, Chemistry +20

Benchmarking Active Learning Protocols for Ligand-Binding Affinity Prediction

Rohan Gorantla, Alžbeta Kubincová, Benjamin Suutari et al. · Journal of Chemical Information and Modeling · 2024 · 25 citations · Full text

Drug Target, Engineering, Machine Learning +17