260 citations · 2.2k across the 37 of their papers we have counts for
Showing 2016 · physics.chem-phShow all
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physics.chem-ph2016★ 128 cited
iMapD: intrinsic Map Dynamics exploration for uncharted effective free energy landscapes
Eliodoro Chiavazzo, Ronald R. Coifman, Roberto Covino +4
We describe and implement iMapD, a computer-assisted approach for accelerating the exploration of uncharted effective Free Energy Surfaces (FES), and more generally for the extract…
physics.chem-ph2016★ 37 cited
Identification and Analysis of Transition and Metastable Markov States
Linda Martini, Adam Kells, Gerhard Hummer +2
We present a new method that enables the identification and analysis of both transition and metastable conformational states from atomistic or coarse-grained molecular dynamics (MD…