Adam Kells

Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations

Lukas S. Stelzl, Adam Kells, Edina Rosta et al. · Journal of Chemical Theory and Computation · 2017 · 67 citations

Engineering, Computational Chemistry, Computational Mechanics +26

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 et al. · The Journal of Physical Chemistry B · 2019 · 45 citations

Ligand Dissociation Mechanisms, Engineering, Molecular Biology +22

Variational Identification of Markovian Transition States

Linda Martini, Adam Kells, Roberto Covino et al. · Physical Review X · 2017 · 36 citations · Full text

Calculating Kinetic Rates and Membrane Permeability from Biased Simulations

Magd Badaoui, Adam Kells, Carla Molteni et al. · The Journal of Physical Chemistry B · 2018 · 30 citations · Full text

Engineering, Permeability Coefficients, Lipid Movement +16

Mean first passage times in variational coarse graining using Markov state models

Adam Kells, Zsuzsanna É. Mihálka, Alessia Annibale et al. · The Journal of Chemical Physics · 2019 · 21 citations · Full text

Relaxation Process, Engineering, Markov State Models +22