26 citations · 50 across the 7 of their papers we have counts for
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ProtoMD: A Prototyping Toolkit for Multiscale Molecular Dynamics
Endre Somogyi, Andrew Abi Mansour, Peter J. Ortoleva
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dyna…
Reverse Coarse-graining for Equation-free Modeling: Application to Multiscale Molecular Dynamics
Andrew Abi Mansour, Peter J. Ortoleva
Constructing atom-resolved states from low-resolution data is of practical importance in many areas of science and engineering. This problem is addressed in this paper in the conte…
A Multiscale Factorization Method for Simulating Mesoscopic Systems with Atomic Precision
Andrew Abi Mansour, Peter J. Ortoleva
Mesoscopic atom systems derive their structural and dynamical properties from processes coupled across multiple scales in space and time. An efficient method for understanding…
Hierarchical Multiscale Modeling of Macromolecules and their Assemblies
Peter Ortoleva, Abhishek Singharoy, Stephen Pankavich
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibratio…