|
|||||
|
|
Application of nonlinear dimensionality reduction to characterize the conformational landscape of small peptides |
|
| Authors: | Hernán Stamati Cecilia Clementi Lydia E Kavraki |
| Institution: | 1. Department of Computer Science, Rice University, Houston, Texas 77005;2. Department of Chemistry, Rice University, Houston, Texas 77005;3. Structural and Computational Biology and Molecular Biophysics, Baylor College of Medicine, Houston, Texas 77030;4. Department of Bioengineering, Rice University, Houston, Texas 77005 |
| Abstract: | |
| Keywords: | nonlinear dimensionality reduction reaction coordinates free‐energy landscapes molecular dynamics simulations distance measures Isomap ScIMAP |