Neha Awasthi

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Stefano Curtarolo,1,* Neha Awasthi,1 Wahyu Setyawan,1 Aiqin Jiang,1 Kim Bolton,2 Toshio Tokune,3 and Avetik R. Harutyunyan3 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA 2University College of Boraas, SE-501 90 Boraas, Sweden and Physics Department, Göteborg University, SE-412 96 Göteborg,(More)
Transmembrane pores play an important role in various biophysical processes such as membrane permeation, membrane fusion, and antimicrobial peptide activity. In principal, all-atom molecular dynamics (MD) simulations provide an accurate model of pore formation in lipid membranes. However, the free energy landscape of transmembrane pore formation remains(More)
Aiqin Jiang,1 Neha Awasthi,1 Aleksey N. Kolmogorov,1 Wahyu Setyawan,1 Anders Börjesson,2 Kim Bolton,2 Avetik R. Harutyunyan,3 and Stefano Curtarolo1,* 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA 2University College of Boraas, SE-501 90 Boraas, Sweden and Physics Department, Göteborg(More)
Lateral inhomogeneity plays a critical role for many properties of cholesterol-containing membranes, yet the thermodynamic forces involved in inhomogeneity remain poorly understood. Based on coarse-grained simulations of cholesterol in four increasingly unsaturated phospholipids, we computed lateral density fluctuations and free energies of domain(More)
Various biophysical processes involve the formation of aqueous pores over lipid membranes, including processes of membrane fusion, antimicrobial peptide activity, lipid flip-flop, and membrane permeation. Reliable and efficient free-energy calculations of pore formation using molecular dynamics simulations remained challenging due to the lack of good(More)
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