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Univ.-Prof. Mag. Dr. Stefan Boresch

T: +43-1-4277-52715

stefan.boresch@univie.ac.at

http://www.mdy.univie.ac.at

Summer term 2024

270004 UE Computational Course for Biol.Chemists

270006 SE ABC-SE Research Report: Algorithmsm, Biomolecules & Computers I

270020 PR Bachelor Laboratory Course D - Theoretical Chemistry and Computational Biological Chemistry

270021 SE Writing of the Bachelor´s Thesis

270040 PR Practical Course: Computersimulation of Biopolymeres

270128 PR Guided Research in Computational Biological Chemistry

270275 VO Computer Simulation of Biopolymeres

301558 UE Exercises for Biomolecular Simulation

301577 VO Biomolecular Simulation Techniques

530036 SE Modern aspects of molecular dynamics simulations

Winter term 2023

270004 UE Computational Course for Biol.Chemists

270020 PR Bachelor Laboratory Course D - Theoretical Chemistry and Computational Biological Chemistry

270021 SE Writing of the Bachelor´s Thesis

270025 SE ABC-SE Research Report: Algorithmsm, Biomolecules & Computers I

270124 VO Computer Graphics and Molecular Modelling

270128 PR Guided Research in Computational Biological Chemistry

270129 PR Practical Course: Computer Graphics and Molecular Modelling

301628 VO Mathematics in Molecular Biology

530036 SE Modern aspects of molecular dynamics simulations

Summer term 2023

270004 UE Computational Course for Biol.Chemists

270020 PR Bachelor Laboratory Course D - Theoretical Chemistry and Computational Biological Chemistry

270021 SE Writing of the Bachelor´s Thesis

270040 PR Practical Course: Computersimulation of Biopolymeres

270128 PR Guided Research in Computational Biological Chemistry

270275 VO Computer Simulation of Biopolymeres

301126 SE ABC-SE Research Report: Algorithms, Biomolecules & Computers I

301558 UE Exercises for Biomolecular Simulation

301577 VO Biomolecular Simulation Techniques

Leitgeb, M., Schröder, C., & Boresch, S. (2005). Alchemical free energy calculations and multiple conformational substates. Journal of Chemical Physics, 122(8), 1-15. https://doi.org/10.1063/1.1850900

Ernst, M., Bruckner, S., Boresch, S., & Sieghart, W. (2005). Comparative models of GABA_A receptor extracellular and transmembrane domains: Important insights in pharmacology and function. Molecular Pharmacology, 68(5), 1291-1300. https://doi.org/10.1124/mol.105.015982

Boresch, S., Leitgeb, M., Beselman, A., & MacKerell, A. D. (2005). Unexpected relative aqueous solubilities of a phosphotyrosine analogue and two phosphonate derivatives. Journal of the American Chemical Society, 127(13), 4640-4648. https://doi.org/10.1021/ja044935h

Boresch, S., Willensdorfer, M., & Steinhauser, O. (2004). A molecular dynamics study of the dielectric properties of aqueous solutions of alanine and alanine dipeptide. Journal of Chemical Physics, 120(7), 3333-3347. https://doi.org/10.1063/1.1640996

Boresch, S., Tettinger, F., Leitgeb, M., & Karplus, M. (2003). Absolute binding free energies: A quantitative approach for their calculation. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 107(35), 9535-9551. https://doi.org/10.1021/jp0217839

Ernst, M., Brauchart, D., Boresch, S., & Sieghart, W. (2003). Comparative modeling of GABA_A receptors: limits, insights, future developments. Neuroscience, 119(4), 933-943. https://doi.org/10.1016/S0306-4522(03)00288-4

Boresch, S. (2002). The role of bonded energy terms in free energy simulations - Insights from analytical results. Molecular Simulation, 28(1-2), 13-37. https://doi.org/10.1080/08927020211969

Boresch, S., Steinhauser, O., Nandi, N., & Bagchi, B. (2001). Comments on "anomalous dielectric relaxation of aqueous protein solutions" by Nilashis Nandi and Biman Bagchi (J. Phys. Chem. A 1998, 102, 8217) (multiple letters). The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 105(22), 5507-5510. http://pubs.acs.org/cgi-bin/article.cgi/jpcafh/2001/105/i22/pdf/jp003489r.pdf

Weingärtner, H., Knocks, A., Boresch, S., Höchtl, P., & Steinhauser, O. (2001). Dielectric spectroscopy in aqueous solutions of oligosaccharides: Experiment meets simulation. Journal of Chemical Physics, 115(3), 1463-1472. https://doi.org/10.1063/1.1380205

Boresch, S., & Steinhauser, O. (2001). The dielectric self-consistent field method. I. Highways, byways, and illustrative results. Journal of Chemical Physics, 115(23), 10780-10792. http://www.scopus.com/scopus/inward/record.url?eid=2-s2.0-0035894390&partnerID@&rel=R5.6.0

Boresch, S., & Steinhauser, O. (2001). The dielectric self-consistent field method. II. Application to the study of finite range effects. Journal of Chemical Physics, 115(23), 10793-10807. http://www.scopus.com/scopus/inward/record.url?eid=2-s2.0-0035894385&partnerID@&rel=R5.6.0

Höchtl, P., Boresch, S., & Steinhauser, O. (2000). Dielectric properties of glucose and maltose solutions. Journal of Chemical Physics, 112(22), 9810-9821. https://doi.org/10.1063/1.481619

Brunsteiner, M., & Boresch, S. (2000). Influence of the treatment of electrostatic interactions on the results of free energy calculations of dipolar systems. Journal of Chemical Physics, 112(16), 6953-6955. http://www.scopus.com/scopus/inward/record.url?eid=2-s2.0-0001155967&partnerID@&rel=R5.6.0

Boresch, S., Hoechtl, P., & Steinhauser, O. (2000). Studying the dielectric properties of a protein solution by computer simulation. The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 104(36), 8743-8752. https://doi.org/10.1021/jp0008905

Setting up MD Simulations of Biomolecules

Stefan Boresch (Invited speaker)

10 Sep 2023

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Free Energy Update from Vienna

Stefan Boresch (Invited speaker)

21 Jul 2023

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)

22 Jul 2022

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)

21 Jul 2022

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Relative Binding Free Energy calculations using TRANSFORMATO

Johannes Karwounopoulos (Speaker) & Stefan Boresch (Contributor)

31 May 2022

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)

16 Jul 2021

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)

17 Jul 2020

Activity: Talks and presentations › Talk or oral contribution › Science to Science

A crash course in alchemical free energy simulations byways

Stefan Boresch (Invited speaker)

30 Sep 2019

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Setting up MD Simulations of Biomolecules

Stefan Boresch (Invited speaker)

19 Sep 2019

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Alchemical Free Energy Simulations without Speed-bumps

Stefan Boresch (Speaker)

17 Jul 2019

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)

19 Sep 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science

Musings on alchemical (QM/MM) free energy simulations

Stefan Boresch (Invited speaker)

15 Jul 2017

Activity: Talks and presentations › Talk or oral contribution › Science to Science