54 citations · 54 across the 1 of their papers we have counts for
4 papers
Assigning Confidence to Molecular Property Prediction
AkshatKumar Nigam, Robert Pollice, Matthew F. D. Hurley +6
Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recentl…
Adaptive Markov State Model estimation using short reseeding trajectories
Hongbin Wan, Vincent A. Voelz
In the last decade, advances in molecular dynamics (MD) and Markov State Model (MSM) methodologies have made possible accurate and efficient estimation of kinetic rates and reactiv…
Is the free energy landscape informative about transition rates? Lessons from the kinetic Ising model
Daniel Sigg, Vincent A. Voelz, Vincenzo Carnevale
An oft-used concept in modeling macromolecules is the free energy landscape, obtained by coarse-graining a vast number of microstates into a low-dimensional mesh of mesostates. If…
A maximum-caliber approach to predicting perturbed folding kinetics due to mutations
Vincent A. Voelz, Guangfeng Zhou, Hongbin Wan
We present a maximum-caliber method for inferring transition rates of a Markov State Model (MSM) with perturbed equilibrium populations, given estimates of state populations and ra…