31 citations · 35 across the 5 of their papers we have counts for
5 papers
Understanding the Sources of Error in MBAR through Asymptotic Analysis
Xiang Sherry Li, Brian Van Koten, Aaron R. Dinner +1
Multiple sampling strategies commonly used in molecular dynamics, such as umbrella sampling and alchemical free energy methods, involve sampling from multiple thermodynamic states.…
Stability and convergence of the string method for computing minimum energy paths
Brian Van Koten, Mitchell Luskin
We analyze the convergence of the string method of E, Ren, and Vanden-Eijnden to a minimum energy path. Under some assumptions relating to the critical points on the minimum energy…
Eigenvector method for umbrella sampling enables error analysis
Erik Thiede, Brian Van Koten, Jonathan Weare +1
Umbrella sampling efficiently yields equilibrium averages that depend on exploring rare states of a model by biasing simulations to windows of coordinate values and then combining…
Sharp entrywise perturbation bounds for Markov chains
Erik Thiede, Brian Van Koten, Jonathan Weare
For many Markov chains of practical interest, the invariant distribution is extremely sensitive to perturbations of some entries of the transition matrix, but insensitive to others…
Analysis of Blended Atomistic/Continuum Hybrid Methods
Xingjie Helen Li, Christoph Ortner, Alexander V. Shapeev +1
We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods.…