Discovering Free Energy Basins for Macromolecular Systems via Guided Multiscale Simulation :Center for Theoretical & Computational Nanoscience

Indiana University Bloomington Indiana University Bloomington IU Bloomington

Center for Theoretical & Computational Nanoscience

Sereda, Y., Singharoy, A., Jarrold, M., and Ortoleva, P., Discovering Free Energy Basins for Macromolecular Systems via Guided Multiscale Simulation. Journal of Physical Chemistry, (2012). vol. 116 (29). p. 8534-44.

News

February, 2018

In 2017, Yinglong Miao (Ph.D, 2009, Indiana University) accepted an Associate Professor position at the University of Kansas.

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Reverse Coarse-Graining for Equation-Free Modeling: Application to Multiscale Molecular Dynamics

J Chem Theory Comput. 2016 Nov 8;12(11):5541-5548. Epub 2016 Oct 24. Reverse Coarse-Graining for Equation-Free Modeling: Application to Multiscale Molecular Dynamics. Abi Mansour A1, Ortoleva PJ1. Author information 1 Department of Chemistry and Center for Theoretical and Computational Nanoscience, Indiana University , Bloomington, Indiana 47405, United States. Abstract Constructing atom-resolved states from low-resolution data… View Article