This title appears in the Scientific Report :
2016
Please use the identifier:
http://dx.doi.org/10.1016/j.dib.2016.09.051 in citations.
Please use the identifier: http://hdl.handle.net/2128/12941 in citations.
Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22
Topology and parameter data of thirteen non-natural amino acids for molecular simulations with CHARMM22
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 en...
Saved in:
Personal Name(s): | Olubiyi, Olujide (Corresponding author) |
---|---|
Strodel, Birgit | |
Contributing Institute: |
Strukturbiochemie; ICS-6 |
Published in: | Data in Brief, 9 (2016) S. 642 - 647 |
Imprint: |
Amsterdam [u.a.]
Elsevier
2016
|
DOI: |
10.1016/j.dib.2016.09.051 |
PubMed ID: |
27766295 |
Document Type: |
Journal Article |
Research Program: |
Physical Basis of Diseases |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/12941 in citations.
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. |