The values were obtained from the slope of the MSD versus time plot (Figure 3-C). The lines in Figure 3-C were fitted with least-squares fitting to the following equation: MSD = 4Dt, where MSD is the
We describe the derivation of a set of bonded and nonbonded coarse-grained (CG) potential functions for use in implicit-solvent Brownian dynamics (BD) simulations of proteins derived from all-atom exp
Coarse-grained molecular dynamics (CGMD) simulation technique (MARTINI force field) is applied to monitor the aggregation of helical peptides representing the transmembrane sequence and its extension
