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@ARTICLE{Olubiyi:823865,
author = {Olubiyi, Olujide and Strodel, Birgit},
title = {{T}opology and parameter data of thirteen non-natural amino
acids for molecular simulations with {CHARMM}22},
journal = {Data in Brief},
volume = {9},
issn = {2352-3409},
address = {Amsterdam [u.a.]},
publisher = {Elsevier},
reportid = {FZJ-2016-06505},
pages = {642 - 647},
year = {2016},
abstract = {In this article we provide a data package containing the
topology files and parameters compatible with the CHARMM22
force field for thirteen non-natural amino acids. The force
field parameters were derived based on quantum mechanical
(QM) calculations involving geometry optimization and
potential energy surface scanning at the HF 6-31G(d) and HF
6-311G(d,p) levels of theory. The resulting energy data
points were fitted to mathematical functions representing
each component of the CHARMM22 force field. Further
fine-tuning of the parameters utilized molecular mechanics
energies, which were iteratively calculated and compared to
the corresponding QM values until the latter were
satisfactorily reproduced. The final force field data were
validated with molecular dynamics simulations in explicit
solvent conditions.},
cin = {ICS-6},
ddc = {570},
cid = {I:(DE-Juel1)ICS-6-20110106},
pnm = {553 - Physical Basis of Diseases (POF3-553)},
pid = {G:(DE-HGF)POF3-553},
typ = {PUB:(DE-HGF)16},
pubmed = {pmid:27766295},
UT = {WOS:000453170500104},
doi = {10.1016/j.dib.2016.09.051},
url = {https://juser.fz-juelich.de/record/823865},
}