Sentence examples for enhanced sampling from inspiring English sources
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.
We believe we are going to see enhanced sampling and continued growth of our game, in the UK in particular".
This thesis attempts to merge the fields of Machine learning, enhanced sampling, and Markov state modeling for the efficient analysis and sampling of protein mutation landscapes.
With significantly enhanced sampling convergence and efficiency, the REM-US approach closely reproduced the equilibrium force-extension curves measured in AFM experiments.
Here we show that the integrated tempering enhanced sampling method can be viewed as a reformulation of the infinite switching limit of the simulated tempering method over a mixed potential.
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.
Locally enhanced sampling molecular dynamics are used here to suggest alternative pathways in the wild-type and six mutant proteins.
Epstein et al. also enhanced sampling by using pre-consultation questionnaires to identify patients for their sample concerned about HIV risk.
Overall, PCA shows enhanced sampling in aMD simulations compared to cMD simulations and relevance of aMD for investigating conformational changes in the empty receptor and bound to different agonists.
To select energetically favorable dimeric models of DOR homodimers among all different possibilities amenable to TM4 interfaces involving either position 4.58 or 5.38, we used enhanced sampling algorithms working within the framework of classical molecular dynamics.
11 A development out of the SWARM-MD approach of Huber and van Gunsteren, 12, 13 we term this method swarm-enhanced sampling molecular dynamics (sesMD).
