Activities per year
Activities
- 34 results
Search results
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Have Alchemical Free Energy Simulations Come of Age?
Stefan Boresch (Invited speaker)
17 Mar 2024Activity: Talks and presentations › Talk or oral contribution › Science to Science
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A first look at condensed phase properties of water using ANI-2x
Anna Katharina Picha (Contributor), Johannes Karwounopoulos (Contributor), Stefan Boresch (Contributor) & Marcus Wieder (Contributor)
17 Mar 2024Activity: Talks and presentations › Poster presentation › Science to Science
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A first look at condensed phase properties of water using ANI-2x
Anna Katharina Picha (Contributor), Johannes Karwounopoulos (Contributor), Stefan Boresch (Contributor) & Marcus Wieder (Contributor)
19 Feb 2024Activity: Talks and presentations › Poster presentation › Science to Science
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Setting up MD Simulations of Biomolecules
Stefan Boresch (Invited speaker)
10 Sep 2023Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Free Energy Update from Vienna
Stefan Boresch (Invited speaker)
21 Jul 2023Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Applying the Common-Core Serial-Atom-Insertionapproach to large-scale calculations of relative binding free energies
Stefan Boresch (Invited speaker)
22 Jul 2022Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Alchemical Free Energy Simulations --- What we can and cannot (yet) do
Stefan Boresch (Invited speaker)
21 Jul 2022Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Computing free energy differences between levels of theory by optimized non-equilibrium work methods
Andreas Schöller (Contributor) & Stefan Boresch (Contributor)
31 May 2022Activity: Talks and presentations › Poster presentation › Science to Science
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Relative Binding Free Energy calculations using TRANSFORMATO
Johannes Karwounopoulos (Speaker) & Stefan Boresch (Contributor)
31 May 2022Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Transformato – a tool for free energy simulations using the common core/ serialatom insertion method
Johannes Karwounopoulos (Contributor), Marcus Wieder (Contributor) & Stefan Boresch (Contributor)
17 Nov 2021Activity: Talks and presentations › Poster presentation › Science to Science
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CHARMM-GUI CECAM School
Stefan Boresch (Organiser)
5 Sep 2021 → 10 Sep 2021Activity: Academic events › Organisation of ...
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Recent results in free energy methodology, both MM and (S)QM/MM based
Stefan Boresch (Invited speaker)
16 Jul 2021Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Alchemical FES - automated setup for the Common Core / Serial Atom Insertion approach
Stefan Boresch (Speaker)
17 Jul 2020Activity: Talks and presentations › Talk or oral contribution › Science to Science
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A crash course in alchemical free energy simulations byways
Stefan Boresch (Invited speaker)
30 Sep 2019Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Setting up MD Simulations of Biomolecules
Stefan Boresch (Invited speaker)
19 Sep 2019Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Alchemical Free Energy Simulations without Speed-bumps
Stefan Boresch (Speaker)
17 Jul 2019Activity: Talks and presentations › Talk or oral contribution › Science to Science
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CHARMM-GUI CECAM School
Stefan Boresch (Organiser)
22 Oct 2018 → 26 Oct 2018Activity: Academic events › Organisation of ...
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MD Simulations of Proteins: Practical Hints and Pitfalls to Avoid
Stefan Boresch (Invited speaker)
19 Sep 2017Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Musings on alchemical (QM/MM) free energy simulations
Stefan Boresch (Invited speaker)
15 Jul 2017Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Playing the Devil's Advocate: Some Challenges with Respect to Large-scale Biomolecular Simulations
Stefan Boresch (Invited speaker)
24 Feb 2017Activity: Talks and presentations › Talk or oral contribution › Other
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A crash course in alchemical free energy simulations
Stefan Boresch (Speaker)
27 Sep 2016Activity: Talks and presentations › Talk or oral contribution › Other
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MD Simulations of Proteins: Practical Hints and Pitfalls to Avoid
Stefan Boresch (Speaker)
23 Sep 2015Activity: Talks and presentations › Talk or oral contribution › Other
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Free energy differences between MM and QM representations by non-equilibrium work methods
Stefan Boresch (Speaker)
18 Jul 2015Activity: Talks and presentations › Talk or oral contribution › Other
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Charmm-Meeting 2015
Stefan Boresch (Organiser)
17 Jul 2015 → 19 Jul 2015Activity: Academic events › Organisation of ...
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Angewandte Chemie (Journal)
Stefan Boresch (Other role)
25 Jul 2014Activity: Publication peer-review, and editorial work › Other editorial activity
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On convergence in reweighting approaches in FES
Stefan Boresch (Speaker)
18 Jul 2014Activity: Talks and presentations › Talk or oral contribution › Other
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Chemie am Computer - warum man dafür den Nobelpreis bekommt
Stefan Boresch (Speaker)
13 May 2014Activity: Talks and presentations › Talk or oral contribution › Other
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Free energy simulations: from "boring" methodological work to a promising novel approach for QM/MM FES'
Stefan Boresch (Speaker)
25 Feb 2014Activity: Talks and presentations › Talk or oral contribution › Other
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Die Chemie-Nobelpreisträger 2013
Stefan Boresch (Invited speaker)
10 Dec 2013Activity: Talks and presentations › Talk or oral contribution › Other
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Accelerating Drude polarizable force field simulations by making GPU and CPU work together
Stefan Boresch (Invited speaker)
27 Jun 2013Activity: Talks and presentations › Talk or oral contribution › Other
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Taming artifacts of floating point arithmetic in molecular dynamicssimulations: non-bonded force calculation and integration
Stefan Boresch (Invited speaker)
10 Jul 2012Activity: Talks and presentations › Talk or oral contribution › Other
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Free Energy Simulations
Stefan Boresch (Invited speaker)
4 Jun 2012Activity: Talks and presentations › Talk or oral contribution › Other
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Computing solvation free energies: quality of force fields, affinity of amino acids for solvent water, and a methodological digression
Stefan Boresch (Speaker)
28 Jul 2011Activity: Talks and presentations › Talk or oral contribution › Other
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Efficiency of alchemical free energy simulations
Stefan Boresch (Invited speaker)
23 Jul 2010Activity: Talks and presentations › Talk or oral contribution › Other