• Heat map analysis of functional hot spots:

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., Article ASAP 2016, DOI: 10.1021/acs.jpcb.6b02136
  • 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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