Coarse Molecular Dynamics of a Peptide Fragment: Free Energy, Kinetics, and Long-Time Dynamics Computations

We present a ``coarse molecular dynamics'' approach and apply it to studying the kinetics and thermodynamics of a peptide fragment dissolved in water. Short bursts of appropriately initialized simulations are used to infer the deterministic and stochastic components of the peptide motion parametrized by an appropriate set of coarse variables. Techniques from traditional numerical analysis (Newton-Raphson, coarse projective integration) are thus enabled; these techniques help analyze important features of the free-energy landscape (coarse transition states, eigenvalues and eigenvectors, transition rates, etc.). Reverse integration of (irreversible) expected coarse variables backward in time can assist escape from free energy minima and trace low-dimensional free energy surfaces. To illustrate the ``coarse molecular dynamics'' approach, we combine multiple short (0.5-ps) replica simulations to map the free energy surface of the ``alanine dipeptide'' in water, and to determine the ~ 1/(1000 ps) rate of interconversion between the two stable configurational basins corresponding to the alpha-helical and extended minima.Comment: The article has been submitted to "The Journal of Chemical Physics.

Robust oscillations in SIS epidemics on adaptive networks: Coarse-graining by automated moment closure

We investigate the dynamics of an epidemiological susceptible-infected-susceptible (SIS) model on an adaptive network. This model combines epidemic spreading (dynamics on the network) with rewiring of network connections (topological evolution of the network). We propose and implement a computational approach that enables us to study the dynamics of the network directly on an emergent, coarse-grained level. The approach sidesteps the derivation of closed low-dimensional approximations. Our investigations reveal that global coupling, which enters through the awareness of the population to the disease, can result in robust large-amplitude oscillations of the state and topology of the network.Comment: revised version 6 pages, 4 figure

Equation-free analysis of a dynamically evolving multigraph

In order to illustrate the adaptation of traditional continuum numerical techniques to the study of complex network systems, we use the equation-free framework to analyze a dynamically evolving multigraph. This approach is based on coupling short intervals of direct dynamic network simulation with appropriately-defined lifting and restriction operators, mapping the detailed network description to suitable macroscopic (coarse-grained) variables and back. This enables the acceleration of direct simulations through Coarse Projective Integration (CPI), as well as the identification of coarse stationary states via a Newton-GMRES method. We also demonstrate the use of data-mining, both linear (principal component analysis, PCA) and nonlinear (diffusion maps, DMAPS) to determine good macroscopic variables (observables) through which one can coarse-grain the model. These results suggest methods for decreasing simulation times of dynamic real-world systems such as epidemiological network models. Additionally, the data-mining techniques could be applied to a diverse class of problems to search for a succint, low-dimensional description of the system in a small number of variables