1 results match your criteria: "Università Della Svizzera Italiana[Affiliation]"
Refining Collective Coordinates and Improving Free Energy Representation in Variational Enhanced Sampling.
J Chem Theory Comput
June 2018
Department of Chemistry and Applied Biosciences , ETH Zurich , c/o USI Campus, Via Giuseppe Buffi 13 , Lugano , Ticino CH-6900 , Switzerland.
Article Synopsis
- Collective variables are essential for enhanced sampling methods but finding effective ones can be difficult.
- A recent study combined techniques to improve these variables from lower quality options, specifically in the context of metadynamics.
- The new method was applied to alanine-3 in water, successfully extracting more accurate collective variables that detail the protein complex's free energy surface.