Have Alchemical Free Energy Simulations Come of Age?
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Setting up MD Simulations of Biomolecules
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Free Energy Update from Vienna
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Applying the Common-Core Serial-Atom-Insertionapproach to large-scale calculations of relative binding free energies
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Alchemical Free Energy Simulations --- What we can and cannot (yet) do
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Relative Binding Free Energy calculations using TRANSFORMATO
Johannes Karwounopoulos (Speaker) & Stefan Boresch (Contributor)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Recent results in free energy methodology, both MM and (S)QM/MM based
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Alchemical FES - automated setup for the Common Core / Serial Atom Insertion approach
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
A crash course in alchemical free energy simulations byways
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Setting up MD Simulations of Biomolecules
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Alchemical Free Energy Simulations without Speed-bumps
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
MD Simulations of Proteins: Practical Hints and Pitfalls to Avoid
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Musings on alchemical (QM/MM) free energy simulations
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Science to Science
Playing the Devil's Advocate: Some Challenges with Respect to Large-scale Biomolecular Simulations
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
A crash course in alchemical free energy simulations
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
MD Simulations of Proteins: Practical Hints and Pitfalls to Avoid
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Free energy differences between MM and QM representations by non-equilibrium work methods
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
On convergence in reweighting approaches in FES
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Chemie am Computer - warum man dafür den Nobelpreis bekommt
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Free energy simulations: from "boring" methodological work to a promising novel approach for QM/MM FES'
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Die Chemie-Nobelpreisträger 2013
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Accelerating Drude polarizable force field simulations by making GPU and CPU work together
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Taming artifacts of floating point arithmetic in molecular dynamicssimulations: non-bonded force calculation and integration
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Free Energy Simulations
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Computing solvation free energies: quality of force fields, affinity of amino acids for solvent water, and a methodological digression
Stefan Boresch (Speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Efficiency of alchemical free energy simulations
Stefan Boresch (Invited speaker)
Activity: Talks and presentations › Talk or oral contribution › Other
Effects of tautomerization on computed binding affinities
Boresch, S., Woodcock, H. L. & Brooks, C.
1/05/18 → 30/08/21
Project: Research funding
Department of Computational Biological Chemistry
Head
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Room: EG8
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