Stefan Boresch, Ph.D.

Theoretical Chemistry and Molecular Structural Biology Vienna University, Austria 
Computational Chemistry
"Stefan Boresch"
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Othmar Steinhauser research assistant 1984-1990 Vienna University
 (The Effect of Density Variation on the Structure of Fluid Hydrogen Chloride. A Monte Carlo and Molecular Dynamics Study.)
Martin Karplus grad student 1990-1997 Harvard
 (Methodological Studies of Free Energy Simulation)
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Heid E, Boresch S, Schröder C. (2020) Polarizable molecular dynamics simulations of ionic liquids: Influence of temperature control. The Journal of Chemical Physics. 152: 094105
Hudson PS, Woodcock HL, Boresch S. (2019) On the use of interaction energies in QM/MM free energy simulations. Journal of Chemical Theory and Computation
Kearns FL, Warrensford L, Boresch S, et al. (2019) The Good, the Bad, and the Ugly: "HiPen", a New Dataset for Validating (S)QM/MM Free Energy Simulations. Molecules (Basel, Switzerland). 24
Hudson PS, Boresch S, Rogers DM, et al. (2018) Accelerating QM/MM Free Energy Computations via Intramolecular Force Matching. Journal of Chemical Theory and Computation
Kearns FL, Hudson PS, Woodcock HL, et al. (2017) Computing converged free energy differences between levels of theory via nonequilibrium work methods: Challenges and opportunities. Journal of Computational Chemistry
Kearns FL, Hudson PS, Boresch S, et al. (2016) Methods for Efficiently and Accurately Computing Quantum Mechanical Free Energies for Enzyme Catalysis. Methods in Enzymology. 577: 75-104
Wieder M, Perricone U, Boresch S, et al. (2016) Evaluating The Stability of Pharmacophore Features Using Molecular Dynamic Simulations. Biochemical and Biophysical Research Communications
Wieder M, Perricone U, Seidel T, et al. (2016) Comparing pharmacophore models derived from crystal structures and from molecular dynamics simulations Monatshefte Fur Chemie. 1-11
Hudson PS, Woodcock HL, Boresch S. (2015) Use of Non-equilibrium Work Methods to Compute Free Energy Differences between MM and QM Representations of Molecular Systems. The Journal of Physical Chemistry Letters
Hudson PS, White JK, Kearns FL, et al. (2015) Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes. Biochimica Et Biophysica Acta. 1850: 944-53
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