Projects per year
Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
Projects
- 2 Finished
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Effects of tautomerization on computed binding affinities
Boresch, S., Woodcock, H. L. & Brooks, C.
1/05/18 → 30/08/21
Project: Research funding
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Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using a Neural Network Potential
Karwounopoulos, J., Wu, Z., Tkaczyk, S., Wang, S., Baskerville, A., Ranasinghe, K., Langer, T., Wood, G. P. F., Wieder, M. & Boresch, S., 18 Jul 2024, In: Journal of Physical Chemistry B. 128, 28, p. 6693-6703 11 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
On Analytical Corrections for Restraints in Absolute Binding Free Energy Calculations
Boresch, S., 13 May 2024, In: Journal of Chemical Information and Modeling. 64, 9, p. 3605-3609 5 p.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
Tkaczyk, S., Karwounopoulos, J., Schöller, A., Woodcock, H. L., Langer, T., Boresch, S. & Wieder, M., 9 Apr 2024, In: Journal of Chemical Theory and Computation. 20, 7, p. 2719-2728 10 p.Publications: Contribution to journal › Article › Peer Reviewed
Activities
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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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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)
19 Feb 2024Activity: Talks and presentations › Poster presentation › Science to Science