Data for: "Minimal peptoid dynamics inform self-assembly propensity"

Dataset

Description

A brief summary of the folder contents is given below, which contain specific README files for that experiment.
This summary is written on the basis that the reader is familiar with the manuscript/SI.

(1) FF Parameterisation

BondedTerm_Optimisations - all relevant files for bonded term optimisation.
Partial_Charge_Optimisations - all relevant files for PC optimisation.

(2) Specific Dynamic Studies

AME_study - all files for AME evaluations.
ANI_DFT_study - all files for ANI calcs and DFT optimisations.
MD_study - Multimolecule MD studies for rho/lambda/eta evaluations and SASA calcs.
SingleMoleculeStudies - Singlemolecule MD studies for rho/lambda/eta comparison to multimolecule.

(3) Specific Investigations

PhiPsiAnalysis - Relevant trajectories for phi/psi/lambda investigation.
HelicalData - Data for helical fragment MD simulations.

Hamish W.A. Swanson (30.10.2023)
Date made available13 Nov 2023
PublisherUniversity of Strathclyde

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