Stefan Boresch

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Universität Wien

Austria

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Recent Grants

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Effects of tautomerization on computed binding affinities

Open Date: 2018-05-01

Close Date: 2021-04-30

Grant: Close

Towards more accurate and efficient free energy simulations

Open Date: 2006-09-01

Close Date: 2010-08-31

Grant: Close

Study ligand binding to protein-tyrosine phosphatase 1B and pp60c-src SH2 domain by free energy simulations

Open Date: 2003-05-01

Close Date: 2007-04-30

Grant: Close

Effects of tautomerization on computed binding affinities

Open Date:

Close Date:

Articles (13)

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2025

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2025

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2024

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2024

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2024

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2024

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2023

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2023

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2022

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2022

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2022

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2021

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2020

Collaborators (9)

Marcus Wieder

Universität Wien

AUSTRIA

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Henry Woodcock

Professor

University of South Florida

UNITED STATES

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Amedeo Caflisch

University of Zurich

SWITZERLAND

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Thierry Langer

Universität Wien

AUSTRIA

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Wonmuk Hwang

Texas A&M University

UNITED STATES

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Jingzhi Pu

Associate Professor

Indiana University-Purdue University Indianapolis

UNITED STATES

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Andreas Schöller

Universität Wien

AUSTRIA

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Gerhard König

AUSTRIA

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Yun Luo

department of biotechnology and pharmaceutical sciences western university of health sciences pomona ca usa

UNITED STATES

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Stefan Boresch

Research Interests

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Recent Grants

Articles (13)

Transferable Neural Network Potentials and Condensed Phase Properties

Optimizing Absolute Binding Free Energy Calculations for Production Usage

Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations

Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field

Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes

Relative binding free energy calculations with transformato: A molecular dynamics engine-independent tool

Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program

Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations

Dummy Atoms in Alchemical Free Energy Calculations

Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control

Collaborators (9)

Marcus Wieder

Henry Woodcock

Amedeo Caflisch

Thierry Langer

Wonmuk Hwang

Jingzhi Pu

Andreas Schöller

Gerhard König

Yun Luo

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