Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 14, Issue 4, Pages 2240-2245Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00012
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Funding
- MinCyT (Iniciativa de Proyectos Acelerados de Calculo IPAC) [SACT 017-00721036, PICT-2014-1659]
- CONICET [PIP-13C001]
- SeCTyP-UNCuyo [J051]
- Roemmers Foundation
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Curvature-related processes are of major importance during protein membrane interactions. The illusive simplicity of membrane reshaping masks a complex molecular process crucial for a wide range of biological functions like fusion, endo- and exocytosis, cell division, cytokinesis, and autophagy. To date, no functional expression of a reaction coordinate capable of biasing molecular dynamics simulations to produce membrane curvature has been reported. This represents a major drawback given that the adequate identification of proper collective variables to enhance sampling is fundamental for restrained dynamics techniques. In this work, we present a closed-form equation of a collective variable that induces bending in lipid bilayers in a controlled manner, allowing for straightforward calculation of free energy landscapes of important curvature-related events, using standard methods such as umbrella sampling and metadynamics. As a direct application of the collective variable, we calculate the bending free energies of a ternary lipid bilayer in the presence and the absence of a Bin/Amphiphysin/Rvs domain with an N-terminal amphipathic helix (N-BAR), a well-known peripheral membrane protein that induces curvature.
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