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Journal Article (27)
21.
Journal Article
36 (5), pp. 348 - 354 (2015)
Pmx: Automated protein structure and topology generation for alchemical perturbations. Journal of Computational Chemistry 22.
Journal Article
21 (12), pp. 2162 - 2174 (2013)
Phosphorylation drives a dynamic switch in serine/arginine-rich proteins. Structure 23.
Journal Article
27 (10), pp. 845 - 858 (2013)
Computational analysis of local membrane properties. Journal of Computer-Aided Molecular Design 24.
Journal Article
104 (1), pp. 196 - 207 (2013)
Optimal superpositioning of flexible molecule ensemble. Biophysical Journal 25.
Journal Article
421 (2-3), pp. 390 - 416 (2012)
Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulations. Journal of Molecular Biology 26.
Journal Article
8 (7), pp. 2373 - 2382 (2012)
New soft-core potential function for molecular dynamics based alchemical free energy calculations. Journal of Chemical Theory and Computation 27.
Journal Article
6 (5), e19129 (2011)
Mapping the conformational dynamics and pathways of spontaneous steric zipper peptide oligomerization. Plos One Book Chapter (2)
28.
Book Chapter
Accurate calculation of free energy changes upon amino acid mutation. In: Computational Methods in Protein Evolution, pp. 19 - 47 (Ed. Sikosek, T.). Springer Nature, New York (2019)
29.
Book Chapter
Calculation of binding free energies. In: Molecular Modeling of Proteins, pp. 173 - 209 (Ed. Kukol, A.). Humana Pr.; Springer, New York, N.Y. (2015)
Conference Paper (4)
30.
Conference Paper
110 (Suppl 1), 3 Ed., p. 368A - 368A (2016)
Insights from the first Principles based large scale protein thermostability calculations. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, February 27, 2016 - March 02, 2016. Biophysical Journal 31.
Conference Paper
110 (Suppl 1), 3 Ed., p. 358A - 358A (2016)
Structural ensembles of intrinsically disordered proteins depend strongly on force field: A comparison to experiment. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, February 27, 2016 - March 02, 2016. Biophysical Journal 32.
Conference Paper
106 (Suppl. 1), 2 Ed., pp. 262a - 263a (2014)
Computational thrombin inhibitor optimization. 58th Annual Meeting of the Biophysical-Society, San Francisco, CA, February 15, 2014 - February 19, 2014. Biophysical Journal 33.
Conference Paper
106 (2, Suppl. 1), p. 271a (2014)
Structural ensembles of intrinsically disordered proteins depend strongly on force field. 58th Annual Meeting of the Biophysical-Society, San Francisco, CA, February 15, 2014 - February 19, 2014. Biophysical Journal Thesis - PhD (1)
34.
Thesis - PhD
Free energy calculations for protein-ligand comlexes and intrinsically disordered peptides and their aggregates. Dissertation, Georg-August-Universität, Göttingen (2013)