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Suman Samantray
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Different force fields give rise to different amyloid aggregation pathways in molecular dynamics simulations
S Samantray, F Yin, B Kav, B Strodel
Journal of chemical information and modeling 60 (12), 6462-6475, 2020
542020
Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment
A Paul, S Samantray, M Anteghini, M Khaled, B Strodel
Chemical science 12 (19), 6652-6669, 2021
302021
β-Turn mimetic synthetic peptides as amyloid-β aggregation inhibitors
S Deike, S Rothemund, B Voigt, S Samantray, B Strodel, WH Binder
Bioorganic chemistry 101, 104012, 2020
142020
Molecular dynamics simulation of protein biosurfactants
DL Cheung, S Samantray
Colloids and Interfaces 2 (3), 39, 2018
142018
Molecular dynamics simulations of protein aggregation: protocols for simulation setup and analysis with Markov state models and transition networks
S Samantray, W Schumann, AM Illig, M Carballo-Pacheco, A Paul, B Barz, ...
Computer Simulations of Aggregation of Proteins and Peptides, 235-279, 2022
92022
Effect of the air–water interface on the conformation of amyloid beta
S Samantray, DL Cheung
Biointerphases 15 (6), 061011, 2020
82020
The Influences of Sulphation, Salt Type, and Salt Concentration on the Structural Heterogeneity of Glycosaminoglycans
S Samantray, OO Olubiyi, B Strodel
International journal of molecular sciences 22 (21), 11529, 2021
62021
Molecular simulations of IDPs: from ensemble generation to IDP interactions leading to disorder-to-order transitions
H Fatafta, S Samantray, A Sayyed-Ahmad, O Coskuner-Weber, B Strodel
Progress in molecular biology and translational science 183, 135-185, 2021
52021
The effects of different glycosaminoglycans on the structure and aggregation of the amyloid-β (16–22) peptide
S Samantray, B Strodel
The Journal of Physical Chemistry B 125 (21), 5511-5525, 2021
32021
NMRlipids Databank makes data-driven analysis of biomembrane properties accessible for all
A Kiirikki, H Antila, L Bort, P Buslaev, F Fernando, TM Ferreira, P Fuchs, ...
2023
Advances in structure-based virtual screening for drug discovery
OO Olubiyi, S Samantray, AM Illig
Advances in Protein Molecular and Structural Biology Methods, 387-404, 2022
2022
Essays on the interplay between glycosaminoglycans and amyloid-β peptides
S Samantray, A Lüchow, B Strodel
Fachgruppe Chemie, 2021
2021
Studies of small protein fragments are not representative of full amyloid fibrils
A Bandari
Scilight 2020 (51), 511105, 2020
2020
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