Publications of V. Gapsys
All genres
Journal Article (42)
2012
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 2011
Journal Article
6 (5), e19129 (2011)
Mapping the conformational dynamics and pathways of spontaneous steric zipper peptide oligomerization. Plos One Book Chapter (2)
2019
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)
2015
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 (6)
2018
Conference Paper
114 (3, Suppl. 1), p. 674a - 674a (2018)
A unified framework for alchemical mutations in proteins, DNA and ligands. 62nd Annual Meeting of the Biophysical-Society, San Francisco, CA, February 17, 2018 - February 21, 2018. Biophysical Journal 2016
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
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 2015
Conference Paper
108 (Supplement 1), p. 14A - 14A (2015)
Structural ensembles of intrinsically disordered proteins using molecular dynamics simulation. Biophysical Journal 2014
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
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)
2013
Thesis - PhD
Free energy calculations for protein-ligand comlexes and intrinsically disordered peptides and their aggregates. Dissertation, Georg-August-Universität, Göttingen (2013)