Extensive Angular Sampling Enables the Sensitive Localization of Macromolecules in Electron Tomograms
Chaillet, Marten L, van der Schot, Gijs, Gubins, Ilja, Roet, Sander, Veltkamp, Remco C, Förster, Friedrich
Published in International journal of molecular sciences (29.08.2023)
Published in International journal of molecular sciences (29.08.2023)
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Journal Article
Exact non-Markovian permeability from rare event simulations
Ghysels, An, Roet, Sander, Davoudi, Samaneh, van Erp, Titus S.
Published in Physical review research (01.07.2021)
Published in Physical review research (01.07.2021)
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Journal Article
Chemistrees: Data-Driven Identification of Reaction Pathways via Machine Learning
Roet, Sander, Daub, Christopher D, Riccardi, Enrico
Published in Journal of chemical theory and computation (12.10.2021)
Published in Journal of chemical theory and computation (12.10.2021)
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Journal Article
Highly parallelizable path sampling with minimal rejections using asynchronous replica exchange and infinite swaps
Zhang, Daniel T, Baldauf, Lukas, Roet, Sander, Lervik, Anders, van Erp, Titus S
Published in Proceedings of the National Academy of Sciences - PNAS (13.02.2024)
Published in Proceedings of the National Academy of Sciences - PNAS (13.02.2024)
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Journal Article
PyRETIS 3: Conquering rare and slow events without boundaries
Vervust, Wouter, Zhang, Daniel T, Ghysels, An, Roet, Sander, van Erp, Titus S, Riccardi, Enrico
Published in Journal of computational chemistry (05.06.2024)
Published in Journal of computational chemistry (05.06.2024)
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Journal Article
Path Sampling Simulations Reveal How the Q61L Mutation Alters the Dynamics of KRas
Roet, Sander, Hooft, Ferry, Bolhuis, Peter G., Swenson, David W. H., Vreede, Jocelyne
Published in The journal of physical chemistry. B (08.12.2022)
Published in The journal of physical chemistry. B (08.12.2022)
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Journal Article
PyRETIS 2: An improbability drive for rare events
Riccardi, Enrico, Lervik, Anders, Roet, Sander, Aarøen, Ola, Erp, Titus S.
Published in Journal of computational chemistry (05.02.2020)
Published in Journal of computational chemistry (05.02.2020)
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Journal Article
A Comprehensive Guide for Assessing Covalent Inhibition in Enzymatic Assays Illustrated with Kinetic Simulations
Mons, Elma, Roet, Sander, Kim, Robbert Q., Mulder, Monique P. C.
Published in Current protocols (01.06.2022)
Published in Current protocols (01.06.2022)
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Exchanging replicas with unequal cost, infinitely and permanently
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