TY  - JOUR
AU  - Olubiyi, Olujide
AU  - Strodel, Birgit
TI  - Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22
JO  - Data in Brief
VL  - 9
SN  - 2352-3409
CY  - Amsterdam [u.a.]
PB  - Elsevier
M1  - FZJ-2016-06505
SP  - 642 - 647
PY  - 2016
AB  - 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.
LB  - PUB:(DE-HGF)16
C6  - pmid:27766295
UR  - <Go to ISI:>//WOS:000453170500104
DO  - DOI:10.1016/j.dib.2016.09.051
UR  - https://juser.fz-juelich.de/record/823865
ER  -