Martini parameter files for stabilising excipient simulation
Publication Date
January 14, 2025
Creators
Description
Parameter files (.gro, .mdp) for the simulation of stabilising excipients, which were used to study protein-excipient interaction and gain insight into their structure-activity relationship.
Protein formulations have issues surrounding their stability; currently, excipients are added to improve their colloidal and conformational stability. These are selected not for their ability to prevent aggregation per se but because of their exemplary safety profile. These excipients (polysorbates, Brij, fatty acid ethoxylates, fatty acids, sugars, liposaccharides, amino acids, phospholipids, glycerides, ceramides) were parameterised in the Martini forcefield or collected from the Martini website in order to be simulated in Gromacs and investigate the interaction between excipients and protein at high resolution, and probe the mechanism of aggregation-prone region shielding. These were used in the study of two proteins: HSA and insulin.
Collection dates:
2020-01-01 to 2023-01-01
Associate publ. DOI
Related resources
Subjects
Subjects (JACS)
Subjects (LC)
Divisions
University of Nottingham, UK Campus::Faculty of Science::School of Pharmacy
Corporate collaborators
Croda International PLC
Data type
Parameter files
Grant Number
EP/S023054/1
Data collection method
Some collated from Martini website; others parameterised manually following their protocol. Briefly, coarse-grained parameters mapped onto atomistic simulation and iteratively modified until suitably representative.
Resource languages
English
Publisher
The University of Nottingham
Date Issued
October 1, 2026
Except where otherwise noted, this item's license is described as
File(s)![Thumbnail Image]()
Name
Excipient-Optimisation-main.zip
Size
4.3 MB
Format
Unknown
Checksum (MD5)
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