Antibodies can be Spontaneously Loaded onto Monosialoganglioside Micelles Containing Oncological Drugs

Abstract

Nanomedicine & Nanotechnology J o ur nal of N a n o m ed icine & N a n o te chnolo g y

A molecular simulation approach towards the development of universal nanocarriers by studying the pH- and electrostatic-driven changes in the dynamic structure of albumin

“…Using the steepest descent algorithm, the protonation model for each protein structure was energetically stabilized. 4,8,16,17,27,39,40 The equilibration process was performed for each protein structure for at least 1 ns in water at 300 K and 1 atm bar for the NVT and NPT ensembles. The molecular dynamics simulation was run for 25 ns at a constant temperature of 300 K. The Nose-Hoover temperature coupling method was applied for pH ranging from 2.0 to 9.0 (2.0, 3.5, 4.3, 7.4, and 9.0) at various ionic concentrations (10 mM to 50 mM) with a step size of 10 mM each.…”