Publications by authors named "Adam Kells"

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Variational kinetic clustering of complex networks.
Vladimir Koskin, Adam Kells, Joe Clayton, Alexander K Hartmann, Alessia Annibale

J Chem Phys· March 2023

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Correlation functions, mean first passage times, and the Kemeny constant.
Adam Kells, Vladimir Koskin, Edina Rosta, Alessia Annibale

J Chem Phys· March 2020

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Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation.
Debabrata Pramanik, Zachary Smith, Adam Kells, Pratyush Tiwary

J Phys Chem B· May 2019

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Mean first passage times in variational coarse graining using Markov state models.
Adam Kells, Zsuzsanna É Mihálka, Alessia Annibale, Edina Rosta

J Chem Phys· April 2019

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Calculating Kinetic Rates and Membrane Permeability from Biased Simulations.
Magd Badaoui, Adam Kells, Carla Molteni, Callum J Dickson, Viktor Hornak

J Phys Chem B· December 2018

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Limiting relaxation times from Markov state models.
Adam Kells, Alessia Annibale, Edina Rosta

J Chem Phys· August 2018

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Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations.
Lukas S Stelzl, Adam Kells, Edina Rosta, Gerhard Hummer

J Chem Theory Comput· December 2017

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Peptide dimerization-dissociation rates from replica exchange molecular dynamics.
Cathal T Leahy, Adam Kells, Gerhard Hummer, Nicolae-Viorel Buchete, Edina Rosta

J Chem Phys· October 2017

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