 Application to lipids and solvent (code will be released shortly):
- Willy Wriggers, Federica Castellani, Julio
Kovacs and P. Thomas Vernier. Computing Spatiotemporal Heat Maps of Lipid
Electropore Formation: A Statistical Approach. Front. Mol. Biosci., 2017, volume
4 (article 22) http://journal.frontiersin.org/article/10.3389/fmolb.2017.00022/full
- BADE solver for mutual information calculation:
- Julio Kovacs, Cailee Helmick, and Willy Wriggers. A Balanced Approach to Adaptive Probability Density Estimation. Front. Mol. Biosci.,
2017, volume 4 (article 25) http://journal.frontiersin.org/article/10.3389/fmolb.2017.00025/full
- Heat map analysis of functional hot spots of proteins:
- Julio Kovacs and Willy Wriggers. Spatial Heat Maps from Fast Information Matching
of Fast and Slow Degrees of Freedom: Application to Molecular Dynamics
Simulations. J. Phys. Chem. B., 2016, 120
(33), pp 8473–8484, http://pubs.acs.org/doi/full/10.1021/ct900229u
- Event detection and activity monitoring applications:
- Willy
Wriggers, Kate A. Stafford, Yibing Shan, Stefano Piana, Paul Maragakis,
Kresten Lindorff-Larsen, Patrick J. Miller, Justin Gullingsrud, Charles
A. Rendleman, Michael P. Eastwood, Ron O. Dror, and David E. Shaw.
Automated Event Detection and Activity Monitoring in Long Molecular
Dynamics Simulations. J. Chem. Theory Comput., 2009, 5 (10), pp.
2595-2605. [Abstract] [Article PDF] [SI PDF]
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