Výsledky vyhledávání - "Arghadwip Paul"

Molecular Dynamics Simulations of Protein Aggregation: Protocols for Simulation Setup and Analysis with Markov State Models and Transition Networks

Autor: Suman, Samantray, Wibke, Schumann, Alexander-Maurice, Illig, Martin, Carballo-Pacheco, Arghadwip, Paul, Bogdan, Barz, Birgit, Strodel

Publikováno v: Methods in molecular biology (Clifton, N.J.). 2340

Protein disorder and aggregation play significant roles in the pathogenesis of numerous neurodegenerative diseases, such as Alzheimer's and Parkinson's diseases. The end products of the aggregation process in these diseases are highly structured amyl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::55e6a86eb0e1adce927ed1683862b15d
https://pubmed.ncbi.nlm.nih.gov/35167078

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Molecular Dynamics Simulations of Protein Aggregation: Protocols for Simulation Setup and Analysis with Markov State Models and Transition Networks

Autor: Suman Samantray, Wibke Schumann, Alexander-Maurice Illig, Martin Carballo-Pacheco, Arghadwip Paul, Bogdan Barz, Birgit Strodel

Publikováno v: New York, NY : Springer US, Methods in Molecular Biology 2340, 235-279 (2022). doi:10.1007/978-1-0716-1546-1_12
Computer Simulations of Aggregation of Proteins and Peptides / Li, Mai Suan (Editor) ; New York, NY : Springer US, 2022, Chapter 12 ; ISSN: 1064-3745=1940-6029 ; ISBN: 978-1-0716-1545-4=978-1-0716-1546-1 ; doi:10.1007/978-1-0716-1546-1
Methods in Molecular Biology ISBN: 9781071615454

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d86b44b92a19cce9958e8d4c8139fa2
https://hdl.handle.net/2128/33234

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Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment

Autor: Birgit Strodel, Arghadwip Paul, Marco Anteghini, Mohammed Khaled, Suman Samantray

Publikováno v: Chemical science 12(19), 6652-6669 (2021). doi:10.1039/D0SC04657D
Chemical science 12(19), 6652-6669 (2021). doi:10.1039/d0sc04657d
Chemical Science

The amlyoid-β peptide (Aβ) is closely linked to the development of Alzheimer's disease. Molecular dynamics (MD) simulations have become an indispensable tool for studying the behavior of this peptide at the atomistic level. General key aspects of M

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ded67c87142ac8c48bf9b5f3d0c91683
https://hdl.handle.net/2128/29694

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Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment

Autor: Arghadwip Paul, Marco Anteghini, Birgit Strodel, Suman Samantray

The amlyoid-β peptide (Aβ) is closely linked to the development of Alzheimer’s disease. Molecular dynamics (MD) simulations have become an indispensable tool for studying the behavior of this peptide at the (sub)molecular level, thereby providing

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::612102e365e43b40523880cd03d107c7
https://doi.org/10.1101/2020.07.27.223487

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Data-driven classification of elementary rearrangement events in silica glass

Autor: Franz Bamer, Somar Shekh Alshabab, Benjamin Stamm, Bernd Markert, Firaz Ebrahem, Arghadwip Paul

Publikováno v: Scripta Materialia. 205:114179

Reliable classification and prediction of elementary rearrangement events is a crucial step towards a profound understanding of the mechanical behavior of silica glass. Using various cyclic athermal quasistatic shear deformation protocols, we detect

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1aa074af7a74b6920cb08a8d6197f25a
https://doi.org/10.1016/j.scriptamat.2021.114179

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