Published in Journal of Chemical Theory and Computation, 2024
Our findings highlight significant challenges in maintaining stability, particularly with regard to cross-strand and cross loop hydrogen bonds.
Recommended citation: J. Chem. Theory Comput. 2024, 20, 6, 2676–2688 https://pubs.acs.org/doi/10.1021/acs.jctc.4c00066
Published in Journal of Chemical Information and Modeling, 2023
Here, a new force field parameter (named FB18CMAP) is generated by fitting against quantum mechanics (QM) energy in aqueous solution with phi/psi dihedral potential-energy surfaces optimized using CMAP parameters.
Recommended citation: Song, G., et al., Phosphorylation Modification Force Field FB18CMAP Improving Conformation Sampling of Phosphoproteins. Journal of Chemical Information and Modeling 2023, 63, 1602-1614. https://pubs.acs.org/doi/10.1021/acs.jcim.3c00112
Published in International Journal of Molecular Sciences, 2022
These results can help other researchers to choose suitable force field and solvent models to investigate the dynamic properties of phosphorylation proteins.
Recommended citation: Zhong, B.; Song, G.; Chen, H.-F. Balanced Force Field ff03CMAP Improving the Dynamics Conformation Sampling of Phosphorylation Site. Int. J. Mol. Sci. 2022, 23, 11285. https://doi.org/10.3390/ijms231911285