Topological obstructions in the way of data-driven collective variables
Author:
Affiliation:
1. LaCàN, Universitat Politecnica de Catalunya–BarcelonaTech, Barcelona, Spain
Funder
European Research Council (ERC)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4906425
Reference43 articles.
1. The future of molecular dynamics simulations in drug discovery
2. A Collective Variable for the Efficient Exploration of Protein Beta-Sheet Structures: Application to SH3 and GB1
3. LIII. On lines and planes of closest fit to systems of points in space
4. Essential dynamics of proteins
5. Essential dynamics of reversible peptide folding: memory-free conformational dynamics governed by internal hydrogen bonds
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