Publikationen von V. Gapsys
Alle Typen
Zeitschriftenartikel (36)
21.
Zeitschriftenartikel
138-139, S. 85 - 92 (2018)
Utilizing dipole-dipole cross-correlated relaxation for the measurement of angles between pairs of opposing CαHα-CαHα bonds in anti-parallel β-sheets. Methods 22.
Zeitschriftenartikel
8 (12), S. 2791 - 2808 (2017)
Resolving the atomistic modes of anle138b inhibitory action on peptide oligomer formation. ACS Chemical Neuroscience 23.
Zeitschriftenartikel
13 (12), S. 6275 - 6289 (2017)
Alchemical free energy calculations for nucleotide mutations in protein-DNA complexes. Journal of Chemical Theory and Computation 24.
Zeitschriftenartikel
57 (2), S. 109 - 114 (2017)
pmx Webserver: A user friendly interface for alchemistry. Journal of Chemical Information and Modeling 25.
Zeitschriftenartikel
113 (37), S. 10358 - 10363 (2016)
Insights into the molecular basis for substrate binding and specificity of the wild-type L-arginine/agmatine antiporter AdiC. Proceedings of the National Academy of Sciences of the United States of America 26.
Zeitschriftenartikel
6, 33156 (2016)
An atomistic view of amyloidogenic self-assembly: Structure and dynamics of heterogeneous conformational states in the pre-nucleation phase. Scientific Reports 27.
Zeitschriftenartikel
55 (26), S. 7364 - 7368 (2016)
Accurate and rigorous prediction of the changes in protein free energies in a large-scale mutation scan. Angewandte Chemie-International Edition 28.
Zeitschriftenartikel
11 (11), S. 5513 - 5524 (2015)
Structural ensembles of intrinsically disordered proteins depend strongly on force field: A comparison to experiment. Journal of Chemical Theory and Computation 29.
Zeitschriftenartikel
63 (3), S. 299 - 307 (2015)
Improved validation of IDP ensembles by one-bond Cα-Hα scalar couplings. Journal of Biomolecular NMR 30.
Zeitschriftenartikel
36 (5), S. 348 - 354 (2015)
Pmx: Automated protein structure and topology generation for alchemical perturbations. Journal of Computational Chemistry 31.
Zeitschriftenartikel
21 (12), S. 2162 - 2174 (2013)
Phosphorylation drives a dynamic switch in serine/arginine-rich proteins. Structure 32.
Zeitschriftenartikel
27 (10), S. 845 - 858 (2013)
Computational analysis of local membrane properties. Journal of Computer-Aided Molecular Design 33.
Zeitschriftenartikel
104 (1), S. 196 - 207 (2013)
Optimal superpositioning of flexible molecule ensemble. Biophysical Journal 34.
Zeitschriftenartikel
421 (2-3), S. 390 - 416 (2012)
Driving forces and structural determinants of steric zipper peptide oligomer formation elucidated by atomistic simulations. Journal of Molecular Biology 35.
Zeitschriftenartikel
8 (7), S. 2373 - 2382 (2012)
New soft-core potential function for molecular dynamics based alchemical free energy calculations. Journal of Chemical Theory and Computation 36.
Zeitschriftenartikel
6 (5), e19129 (2011)
Mapping the conformational dynamics and pathways of spontaneous steric zipper peptide oligomerization. Plos One Buchkapitel (2)
37.
Buchkapitel
Accurate calculation of free energy changes upon amino acid mutation. In: Computational Methods in Protein Evolution, S. 19 - 47 (Hg. Sikosek, T.). Springer Nature, New York (2019)
38.
Buchkapitel
Calculation of binding free energies. In: Molecular Modeling of Proteins, S. 173 - 209 (Hg. Kukol, A.). Humana Pr.; Springer, New York, N.Y. (2015)
Konferenzbeitrag (4)
39.
Konferenzbeitrag
110 (Suppl 1), 3 Aufl., S. 368A - 368A (2016)
Insights from the first Principles based large scale protein thermostability calculations. 60th Annual Meeting of the Biophysical-Society, Los Angeles, CA, 27. Februar 2016 - 02. März 2016. Biophysical Journal 40.
Konferenzbeitrag
110 (Suppl 1), 3 Aufl., S. 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, 27. Februar 2016 - 02. März 2016. Biophysical Journal