We briefly present some new results from two bottom-up coarse-grained approaches of molecular systems in their liquid phase. Both approaches rely on the rigorous analytical solution of the underlying statistical mechanic formalism, providing in this way useful insights on bottom-up coarse-graining methods, and new research opportunities. i) The Integral Equation Coarse-Graining (IECG) theory is a structurally and thermodynamically consistent bottom-up approach for molecular liquids. Because analytically solved in a well-defined range of conditions, the IECG has also provided useful insights on the general properties of coarse-graining, and on the conditions that are required to build a CG model that is structurally and thermodynamically consistent. New results for molecular liquids, and phase separating systems will be presented. ii) The Langevin Equation for Protein Dynamics (LE4PD), is a diffusive approach with hydrodynamic interaction and internal energy barriers, which predicts with accuracy time correlation functions and localized fluctuations of a protein over a wide range of timescales. The theory has been tested for a number of proteins, and agrees with experiments of T1, T2, and NOE NMR relaxation times, as well as with xRay crystallography Debye-Waller factors, and with time correlation functions from atomistic computer simulations. New results will be presented on the LE4PD predictions of correlation between localized fluctuations in the diffusive modes and protein biological function.

Multiscale modeling of condensed-phase systems: Insights and predictions from coarse-grained models

251st National Meeting (2016)

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