@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 = "computational protein design, de novo peptides, generalized Born, implicit solvent, molecular dynamics simulation",
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",
}