| 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 | 94 | 2020 |
| 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 | 62 | 2021 |
| 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 | 27 | 2020 |
| 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 | 24 | 2022 |
| 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 | 24 | 2021 |
| 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 | 18 | 2021 |
| Molecular dynamics simulation of protein biosurfactants DL Cheung, S Samantray Colloids and Interfaces 2 (3), 39, 2018 | 18 | 2018 |
| Overlay databank unlocks data-driven analyses of biomolecules for all AM Kiirikki, HS Antila, LS Bort, P Buslaev, F Favela-Rosales, TM Ferreira, ... Nature Communications 15 (1), 1136, 2024 | 17 | 2024 |
| Effect of the air–water interface on the conformation of amyloid beta S Samantray, DL Cheung Biointerphases 15 (6), 2020 | 10 | 2020 |
| Transition Networks Unveil Disorder-to-Order Transformations in Aβ Caused by Glycosaminoglycans or Lipids M Schäffler, S Samantray, B Strodel International Journal of Molecular Sciences 24 (14), 11238, 2023 | 6 | 2023 |
| 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 | 5 | 2021 |
| 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 | 2 | 2022 |
| Exploring Gas Diffusion in Carbon Monoxide Dehydrogenase/Acetyl-CoA Synthase (CODH/ACS) Enzyme Complex Using Molecular Simulations. S Samantray, B Ginovska-Pangovska, S Raugei 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Structural and mechanistic sources of complexity in atomistic scale simulation of CODH/ACS catalyst. S Samantray, B Ginovska-Pangovska, S Raugei 2024 AIChE Annual Meeting, 2024 | | 2024 |
| Essays on the interplay between glycosaminoglycans and amyloid-β peptides S Samantray, A Lüchow, B Strodel PhD Dissertation, Fachgruppe Chemie, 2021 | | 2021 |
| Studies of small protein fragments are not representative of full amyloid fibrils A Bandari Scilight 2020 (51), 2020 | | 2020 |
Birgit StrodelProfessor, Computational Biochemistry, Research Centre Jülich & University Düsseldorf, Germanystrodel.info의 이메일 확인됨