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Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics (2018)
Journal Article
Paulo, S., Khandelia, H., Orsi, M., & Dias, L. G. (2018). Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics. Journal of Computer-Aided Molecular Design, 32(11), 1259-1271. https://doi.org/10.1007/s10822-018-0164-4

© 2018, Springer Nature Switzerland AG. We present a new coarse-grained (CG) model of cholesterol (CHOL) for the electrostatic-based ELBA force field. A distinguishing feature of our CHOL model is that the electrostatics is modeled by an explicit poi... Read More about Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics.

Effects of lipid composition on membrane permeation (2018)
Journal Article
Palaiokostas, M., Ding, W., Shahane, G., & Orsi, M. (2018). Effects of lipid composition on membrane permeation. Soft Matter, 14(42), 8496-8508. https://doi.org/10.1039/c8sm01262h

© 2018 The Royal Society of Chemistry. Passive permeation through lipid membranes is an essential process in biology. In vivo membranes typically consist of mixtures of lamellar and nonlamellar lipids. Lamellar lipids are characterized by their tende... Read More about Effects of lipid composition on membrane permeation.

Molecular simulation of self-assembly (2018)
Book Chapter
Orsi, M. (2018). Molecular simulation of self-assembly. In H. Azevedo, & R. da Silva (Eds.), Self-Assembling Biomaterials (305-318). Elsevier

Molecular simulation is a powerful tool for studying self-assembly, as it can provide unprecedented access into a range of physical properties at the intra-, inter- and supra-molecular scales. The self-assembly of biological molecules, a ubiquitous p... Read More about Molecular simulation of self-assembly.