Univ.-Prof. Mag. Dr. Stefan Boresch
1 - 20 out of 58



Texas A&M University, Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H. T., Cheng, X., Choi, Y. K., Chu, J. W., Crowley, M. F., Cui, Q., Damjanovic, A., Deng, Y., Devereux, M., Ding, X., ... Brooks, C. L. (2024). CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. Journal of Physical Chemistry B. https://doi.org/10.1021/acs.jpcb.4c04100

















1 - 20 out of 58

Have Alchemical Free Energy Simulations Come of Age?

Stefan Boresch (Invited speaker)

17 Mar 2024

Activity: Talks and presentationsTalk or oral contributionScience to Science


Setting up MD Simulations of Biomolecules

Stefan Boresch (Invited speaker)

10 Sep 2023

Activity: Talks and presentationsTalk or oral contributionScience to Science


Free Energy Update from Vienna

Stefan Boresch (Invited speaker)

21 Jul 2023

Activity: Talks and presentationsTalk or oral contributionScience to Science


Applying the Common-Core Serial-Atom-Insertionapproach to large-scale calculations of relative binding free energies

Stefan Boresch (Invited speaker)

22 Jul 2022

Activity: Talks and presentationsTalk or oral contributionScience to Science


Alchemical Free Energy Simulations --- What we can and cannot (yet) do

Stefan Boresch (Invited speaker)

21 Jul 2022

Activity: Talks and presentationsTalk or oral contributionScience to Science


Relative Binding Free Energy calculations using TRANSFORMATO

Johannes Karwounopoulos (Speaker) & Stefan Boresch (Contributor)

31 May 2022

Activity: Talks and presentationsTalk or oral contributionScience to Science


Recent results in free energy methodology, both MM and (S)QM/MM based

Stefan Boresch (Invited speaker)

16 Jul 2021

Activity: Talks and presentationsTalk or oral contributionScience to Science


Alchemical FES - automated setup for the Common Core / Serial Atom Insertion approach

Stefan Boresch (Speaker)

17 Jul 2020

Activity: Talks and presentationsTalk or oral contributionScience to Science


A crash course in alchemical free energy simulations byways

Stefan Boresch (Invited speaker)

30 Sep 2019

Activity: Talks and presentationsTalk or oral contributionScience to Science


Setting up MD Simulations of Biomolecules

Stefan Boresch (Invited speaker)

19 Sep 2019

Activity: Talks and presentationsTalk or oral contributionScience to Science


Alchemical Free Energy Simulations without Speed-bumps

Stefan Boresch (Speaker)

17 Jul 2019

Activity: Talks and presentationsTalk or oral contributionScience to Science


MD Simulations of Proteins: Practical Hints and Pitfalls to Avoid

Stefan Boresch (Invited speaker)

19 Sep 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Musings on alchemical (QM/MM) free energy simulations

Stefan Boresch (Invited speaker)

15 Jul 2017

Activity: Talks and presentationsTalk or oral contributionScience to Science


Playing the Devil's Advocate: Some Challenges with Respect to Large-scale Biomolecular Simulations

Stefan Boresch (Invited speaker)

24 Feb 2017

Activity: Talks and presentationsTalk or oral contributionOther


A crash course in alchemical free energy simulations

Stefan Boresch (Speaker)

27 Sep 2016

Activity: Talks and presentationsTalk or oral contributionOther


MD Simulations of Proteins: Practical Hints and Pitfalls to Avoid

Stefan Boresch (Speaker)

23 Sep 2015

Activity: Talks and presentationsTalk or oral contributionOther


Free energy differences between MM and QM representations by non-equilibrium work methods

Stefan Boresch (Speaker)

18 Jul 2015

Activity: Talks and presentationsTalk or oral contributionOther


On convergence in reweighting approaches in FES

Stefan Boresch (Speaker)

18 Jul 2014

Activity: Talks and presentationsTalk or oral contributionOther


Chemie am Computer - warum man dafür den Nobelpreis bekommt

Stefan Boresch (Speaker)

13 May 2014

Activity: Talks and presentationsTalk or oral contributionOther


Free energy simulations: from "boring" methodological work to a promising novel approach for QM/MM FES'

Stefan Boresch (Speaker)

25 Feb 2014

Activity: Talks and presentationsTalk or oral contributionOther


Die Chemie-Nobelpreisträger 2013

Stefan Boresch (Invited speaker)

10 Dec 2013

Activity: Talks and presentationsTalk or oral contributionOther


Accelerating Drude polarizable force field simulations by making GPU and CPU work together

Stefan Boresch (Invited speaker)

27 Jun 2013

Activity: Talks and presentationsTalk or oral contributionOther


Taming artifacts of floating point arithmetic in molecular dynamicssimulations: non-bonded force calculation and integration

Stefan Boresch (Invited speaker)

10 Jul 2012

Activity: Talks and presentationsTalk or oral contributionOther


Free Energy Simulations

Stefan Boresch (Invited speaker)

4 Jun 2012

Activity: Talks and presentationsTalk or oral contributionOther



Efficiency of alchemical free energy simulations

Stefan Boresch (Invited speaker)

23 Jul 2010

Activity: Talks and presentationsTalk or oral contributionOther


Effects of tautomerization on computed binding affinities

Boresch, S., Woodcock, H. L. & Brooks, C.

1/05/1830/08/21

Project: Research funding


Freie Energieberechng.

Boresch, S.

1/07/0630/06/09

Project: Research funding


Department of Computational Biological Chemistry

Head

Währinger Straße 17
1090 Wien
Room: EG8

T: +43-1-4277-52715

stefan.boresch@univie.ac.at