127 citations · 164 across the 3 of their papers we have counts for
3 papers
Orientation-Dependent Protein Binding at Nanoparticle Interfaces
Vigneshwari Karunakaran Annapoorani, Ian Rouse, Vladimir Lobaskin +1
Accurate quantification of protein-nanoparticle interactions is essential for applications in nanobiotechnology, nanomedicine, and drug delivery. Motivated by recent computational…
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…
Peptide Folding Kinetics from Replica Exchange Molecular Dynamics
Nicolae-Viorel Buchete, Gerhard Hummer
We show how accurate kinetic information, such as the rates of protein folding and unfolding, can be extracted from replica-exchange molecular dynamics (REMD) simulations. From the…