178 citations · 198 across the 3 of their papers we have counts for
5 papers
Exploring the properties of valence electron based potential functions for the nonbonded interactions in atomistic force fields
Nuria Plattner
The possibility to construct and parametrize the nonbonded interactions in atomistic force fields based on the valence electron structure of molecules is explored in this paper. Th…
Projected and Hidden Markov Models for calculating kinetics and metastable states of complex molecules
Frank Noe, Hao Wu, Jan-Hendrik Prinz +1
Markov state models (MSMs) have been successful in computing metastable states, slow relaxation timescales and associated structural changes, and stationary or kinetic experimental…
Rare-Event Sampling: Occupation-Based Performance Measures for Parallel Tempering and Infinite Swapping Monte Carlo Methods
J. D. Doll, Nuria Plattner, David L. Freeman +2
In the present paper we identify a rigorous property of a number of tempering-based Monte Carlo sampling methods, including parallel tempering as well as partial and infinite swapp…
On the Infinite Swapping Limit for Parallel Tempering
Paul Dupuis, Yufei Liu, Nuria Plattner +1
Parallel tempering, also known as replica exchange sampling, is an important method for simulating complex systems. In this algorithm simulations are conducted in parallel at a ser…
An Infinite Swapping Approach to the Rare-Event Sampling Problem
Nuria Plattner, J. D. Doll, Paul Dupuis +3
We describe a new approach to the rare-event Monte Carlo sampling problem. This technique utilizes a symmetrization strategy to create probability distributions that are more highl…