Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers

Out of Sight, Out of Mind: The Effect of the Equilibration Protocol on the Structural Ensembles of Charged Glycolipid Bilayers

Molecular dynamics (MD) simulations represent an essential tool in the toolbox of modern chemistry, enabling the prediction of experimental observables for a variety of chemical systems and processes and majorly impacting the study of biological membranes. However, the chemical diversity of complex...

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Bibliographic Details
Main Authors:	Andresa Messias, Denys E. S. Santos, Frederico J. S. Pontes, Filipe S. Lima, Thereza A. Soares
Format:	Article
Language:	English
Published:	MDPI AG 2020-11-01
Series:	Molecules
Subjects:	barostat effect GROMACS GROMOS force field bacterial outer membranes lipopolysaccharide (LPS) lipid-A
Online Access:	https://www.mdpi.com/1420-3049/25/21/5120

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