@techreport{09f824cd025d4dd487d0bb1a95dedca4,
title = "Implicit solvent models fail to reproduce secondary structures of de novo designed peptides",
abstract = "We test a range of standard implicit solvent models and protein forcefields for a set of 5 experimentally characterized, designed α-helical peptides. 65 combinations of forcefield and implicit solvent models are evaluated in >800 µs of molecular dynamics simulations. The data show that implicit solvent models generally fail to reproduce the experimentally observed secondary structure content, and none performs well for all 5 peptides. The results show that these models are not usefully predictive.",
keywords = "synthetic biology, implicit solvent, computational protein design, generalized Born, molecular dynamics simulation, de novo peptides",
author = "Lang, \{Eric J M\} and Baker, \{Emily G\} and Woolfson, \{Dek N\} and Mulholland, \{Adrian J\}",
year = "2021",
month = nov,
day = "15",
doi = "10.26434/chemrxiv-2021-1x2zl",
language = "English",
series = "ChemRxiv",
publisher = "ChemRxiv",
type = "WorkingPaper",
institution = "ChemRxiv",
}