Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation
Pramanik, Debabrata, Smith, Zachary, Kells, Adam, Tiwary, Pratyush
Published in The journal of physical chemistry. B (02.05.2019)
Published in The journal of physical chemistry. B (02.05.2019)
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Journal Article
Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations
Stelzl, Lukas S, Kells, Adam, Rosta, Edina, Hummer, Gerhard
Published in Journal of chemical theory and computation (12.12.2017)
Published in Journal of chemical theory and computation (12.12.2017)
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Journal Article
Calculating Kinetic Rates and Membrane Permeability from Biased Simulations
Badaoui, Magd, Kells, Adam, Molteni, Carla, Dickson, Callum J, Hornak, Viktor, Rosta, Edina
Published in The journal of physical chemistry. B (13.12.2018)
Published in The journal of physical chemistry. B (13.12.2018)
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Journal Article
Peptide dimerization-dissociation rates from replica exchange molecular dynamics
Leahy, Cathal T, Kells, Adam, Hummer, Gerhard, Buchete, Nicolae-Viorel, Rosta, Edina
Published in The Journal of chemical physics (21.10.2017)
Published in The Journal of chemical physics (21.10.2017)
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Journal Article
Variational Identification of Markovian Transition States
Martini, Linda, Kells, Adam, Covino, Roberto, Hummer, Gerhard, Buchete, Nicolae-Viorel, Rosta, Edina
Published in Physical review. X (01.09.2017)
Published in Physical review. X (01.09.2017)
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Journal Article
Limiting relaxation times from Markov state models
Kells, Adam, Annibale, Alessia, Rosta, Edina
Published in The Journal of chemical physics (21.08.2018)
Published in The Journal of chemical physics (21.08.2018)
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Journal Article
Correlation functions, mean first passage times, and the Kemeny constant
Kells, Adam, Koskin, Vladimir, Rosta, Edina, Annibale, Alessia
Published in The Journal of chemical physics (14.03.2020)
Published in The Journal of chemical physics (14.03.2020)
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Journal Article
Variational kinetic clustering of complex networks
Koskin, Vladimir, Kells, Adam, Clayton, Joe, Hartmann, Alexander K., Annibale, Alessia, Rosta, Edina
Published in The Journal of chemical physics (14.03.2023)
Published in The Journal of chemical physics (14.03.2023)
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Journal Article
Dynamic Histogram Analysis to Determine Free Energies and Rates from Biased Simulations
Stelzl, Lukas S., Kells, Adam, Rosta, Edina, Hummer, Gerhard
Published in Biophysical journal (02.02.2018)
Published in Biophysical journal (02.02.2018)
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Journal Article
Mean first passage times in variational coarse graining using Markov state models
Kells, Adam, Mihálka, Zsuzsanna É, Annibale, Alessia, Rosta, Edina
Published in The Journal of chemical physics (07.04.2019)
Published in The Journal of chemical physics (07.04.2019)
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Journal Article
Correlation Functions, Mean First Passage Times and the Kemeny Constant
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Paper
Journal Article
Identification and Analysis of Transition and Metastable Markov States
Martini, Linda, Kells, Adam, Hummer, Gerhard, Nicolae-Viorel Buchete, Rosta, Edina
Published in arXiv.org (13.05.2016)
Published in arXiv.org (13.05.2016)
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Paper
Journal Article