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Updated: Mar 29, 2026

Multiscale Structures Aggregated by Imprinted Nanofibers for Functional Surfaces
Published on: September 11, 2018
Efficient, Regularized, and Scalable Algorithms for Multiscale Coarse-Graining
Lanyuan Lu1, Sergei Izvekov1, Avisek Das1
1Center for Biophysical Modeling and Simulation and Department of Chemistry, University of Utah, Salt Lake City, Utah 84112-0850, and Department of Chemistry, Stanford University, Stanford, California 94305.
Abstract:
The multiscale coarse-graining (MS-CG) method obtains CG interactions from atomistic configurations, as demonstrated previously for a variety of soft matter and biological systems. In this article, recent advances in MS-CG algorithms are described, and a recently developed computer program MSCGFM for MS-CG calculations is introduced. The algorithms enhance the efficiency and stability of MS-CG computations, and these algorithms are incorporated into the MSCGFM program. As a result of these efforts, MS-CG calculations on large scale systems such as peptide and proteins can become tractable, and the numerical stability of solutions for ill-posed MS-CG problems can be regularized efficiently. Various parallelization strategies are also discussed.
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