Kinetic properties of coarse-grained models
We analyze and improve the kinetic properties of coarse-grained simulations by means of Markov state models biased with external information
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High-throughput screening of thermodynamic properties
We use coarse-graining to emulate a high-throughput screening experiment for free-energy calculations
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Many-body van der Waals without electron density
We implement a DFT-based many-body van der Waals interaction without the underlying electron density. The density is instead evaluated from a purely classical Voronoi partitioning of Gaussian-based atomic densities. By coupling it with atomic multipoles, we illustrate novel means to efficiently estimate dispersion and electrostatic interactions with little parametrization effort.
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Static atomic multipole electrostatics in condensed-phase simulations
Static atomic multipoles provide an improved description of the electrostatic potential of the system. Molecular dynamics simulations of condensed-phase systems demonstrate enhanced equilibrium and dynamical quantities: e.g., free energy of hydration and 2D infra-red spectroscopy.
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Structure formation in peptide coarse-graining
Using a top-down coarse-grained peptide model, we study secondary and tertiary structure formation in different environments and scenarios: alpha-helix vs. beta-sheet folding, microcanonical analysis of folding, structural alignment of capsid interfaces, and peptide-membrane interactions.
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