Sentence examples for enhancing sampling from inspiring English sources
Enhancing sampling and analyzing simulations are central issues in molecular simulation.
We believe we are going to see enhanced sampling and continued growth of our game, in the UK in particular".
Metadynamics enhances sampling of classical molecular dynamics simulation by use of a bias potential.
Many variants of the REMD method have been designed to reduce the computational demand or to enhance sampling along specific sets of conformational variables.
Carry-over exploitation as means to enhance sampling rate and/or reagent consumption is demonstrated in designing an improved turbidimetric determination of potassium in fertilizers using sodium tetraphenylboron.
Statistical reweighting is useful and sometimes necessary for analysis of equilibrium enhanced sampling methods, such as umbrella sampling or replica exchange, and also in experimental cases where biasing factors are explicitly known.
Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a variety of different enhanced sampling algorithms and collective variables (CVs).
The DPS device enhanced sampling rates of compounds that are accumulated in samplers under water boundary layer control (WBL) more than five times compared with the conventionally deployed samplers.
In this study, we use explicit solvent molecular simulation together with a novel enhanced sampling method that utilizes concepts from network theory to map out the conformational transition between active and inactive states of L1L.
These results suggest that enhanced clustering of fixations at encoding is related to subsequent "remembering", and that emotional scenes elicit enhanced sampling rates and clustering relative to neutral scenes.
To explore the possibility of working entirely at full-atom resolution, we apply enhanced sampling algorithms and the free energy theory developed in the folding mechanism community to full-atom protein structure prediction with the prominent Rosetta package.
