(637b) Development of a Coarse Grained Discontinuous Molecular Dynamics Forcefield for Peptoids
- Conference: AIChE Annual Meeting
- Year: 2021
- Proceeding: 2021 Annual Meeting
- Group: Engineering Sciences and Fundamentals
- Time: Thursday, November 11, 2021 - 3:45pm-4:00pm
Due to these differences and the varied accessible secondary structures between peptoids and peptides, force fields fitted for peptides have very limited applicability for peptoids. Weiser and Santiso  recently developed an atomistic force field for peptoids based on CGenFF, NTOID, which has the capability to model peptoids with amide bonds in the cis- and trans- conformation. In this work, we present an extension of this approach to develop coarse-grained models for use in discontinuous molecular dynamics (DMD) simulations.
We focus on discontinuous molecular dynamics because it is inherently faster than molecular dynamics and has been previously used for combinatorial screening of peptides. In order to develop our coarse-grained models, we use the relative entropy minimization method  to obtain bonded interaction parameters, using NTOID as the reference potential for which we implement a square well potential module in the software package VOTCA. For the intermolecular interaction parameters, we use a top-down coarse-graining approach using the square-well SAFT-Î³ equation of state  as implemented in the software package DESPASITO.
 L.J. Weiser and E.E. Santiso, J. Comput. Chem. 40, 1946 (2019)
 M.S. Shell, Adv. Chem. Phys. 161, 395 (2016)
 A. Lymperiadis, C.S. Adjiman, G. Jackson, A. Galindo, Fluid Phase Eq. 274, 85 (2008)