Projects per year
UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. Our work contributes towards the following SDG(s):
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Dive into the research topics where Department of Computational Biological Chemistry is active. These topic labels come from the works of this organisation's members. Together they form a unique fingerprint.
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
Persons
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Marco Hermann Berchtel
- Faculty of Chemistry, Department of Computational Biological Chemistry - Student assistant
Person: Academic staff
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Stefan Boresch
- Faculty of Chemistry, Department of Computational Biological Chemistry - Professor, Associate professor
Person: Academic staff
Projects
- 8 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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The effect of long-chain n-3 PUFA on liver transcriptome in human obesity
Joerg, R., Itariu, B. K., Amor, M., Bilban, M., Langer, F., Prager, G., Joerg, F. & Stulnig, T. M., Apr 2025, In: Prostaglandins Leukotrienes and Essential Fatty Acids. 204, 102663.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Texas A&M University, Hwang, W., Austin, S. L., Blondel, A., Boittier, E. D., Boresch, S., Buck, M., Buckner, J., Caflisch, A., Chang, H. T., Cheng, X., Choi, Y. K., Chu, J. W., Crowley, M. F., Cui, Q., Damjanovic, A., Deng, Y., Devereux, M., Ding, X., Feig, M. F., & 32 others, 2024, (E-pub ahead of print) In: Journal of Physical Chemistry B.Publications: Contribution to journal › Article › Peer Reviewed
Open Access -
Comparative analysis of dielectric spectra in protic ionic liquids: Experimental findings and computational molecular decomposition
Joerg, F., Sutter, J., van Dam, L., Kanellopoulos, K., Hunger, J. & Schröder, C., 15 Feb 2024, In: Journal of Molecular Liquids. 396, 123834.Publications: Contribution to journal › Article › Peer Reviewed
Activities
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Molecular Dynamics Simulations of Proton Transfer in Ionic Liquids
Márta Gödeny (Speaker), Florian Jörg (Contributor), Nora Kovacs (Contributor), Maximilian Kovar (Contributor), Marie Parteder (Contributor) & Christian Schröder (Contributor)
12 Sept 2024Activity: Talks and presentations › Talk or oral contribution › Science to Science
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Binding Affinity Estimation using X-GRADE
Christian Fellinger (Speaker), Thomas Seidel (Contributor), Benjamin Merget (Contributor), Christian Schröder (Contributor), Andreas Bergner (Contributor), Klaus-Jürgen Schleifer (Contributor) & Thierry Langer (Contributor)
Sept 2024Activity: Talks and presentations › Poster presentation › Science to Science
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iSFAC modelling - Experimental partial charges with 3D ED
Soheil Mahmoudi (Contributor), Tim Grüne (Contributor), Christian Schröder (Contributor) & Julian Maisriml (Contributor)
26 Aug 2024Activity: Talks and presentations › Poster presentation › Science to Science