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Theoretical and Computational Chemistry

Working Paper

AutoSolvate: A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules

Eugen Hruska, Ariel Gale, Xiao Huang, Fang Liu

Version 1 posted 11 January 2022

1,888

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Theoretical and Computational Chemistry

Working Paper

AUTOMATED STRUCTURAL REFINEMENT OF DOCKED COMPLEXES IN CYTOCHROME P450 USING MOLECULAR DYNAMICS

Przemysław Grenda, Martyna Ogoś, Eugen Hruška

Version 1 posted 01 July 2025

0

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Theoretical and Computational Chemistry

Working Paper

Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models

Eugen Hruska, Ariel Gale, Fang Liu

Version 2 posted 08 October 2021

1,283

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Theoretical and Computational Chemistry

Working Paper

Ground truth explanation dataset for chemical property prediction on molecular graphs

Eugen Hruska, Liang Zhao, Fang Liu

Version 2 posted 14 December 2022

906

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Theoretical and Computational Chemistry

Working Paper

Quantum Chemistry for Molecules at Extreme Pressure on Graphical Processing Units: Implementation of Extreme Pressure Polarizable Continuum Model

Ariel Gale, Eugen Hruska, Fang Liu

Version 2 posted 13 May 2021

649

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Theoretical and Computational Chemistry

Working Paper

∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States

Xu Chen, Pinyuan Li, Eugen Hruska, Fang Liu

Version 1 posted 03 February 2023

600

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1

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Biological and Medicinal Chemistry

Working Paper

The wins and failures of current docking methods tested on the flexible active site of cytochromes P450

Dominik Suwała, Eugen Hruška

Version 2 posted 16 January 2025

357

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7 results in Eugen Hruska in Authors: Eugen Hruska

AutoSolvate: A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules

AUTOMATED STRUCTURAL REFINEMENT OF DOCKED COMPLEXES IN CYTOCHROME P450 USING MOLECULAR DYNAMICS

Bridging the experiment-calculation divide: machine learning corrections to redox potential calculations in implicit and explicit solvent models

Ground truth explanation dataset for chemical property prediction on molecular graphs

Quantum Chemistry for Molecules at Extreme Pressure on Graphical Processing Units: Implementation of Extreme Pressure Polarizable Continuum Model

∆-Machine Learning for Quantum Chemistry Prediction of Solution-phase Molecular Properties at the Ground and Excited States

The wins and failures of current docking methods tested on the flexible active site of cytochromes P450

7 results in Authors: Eugen Hruska