Selim Sami
Q-Force: Automated parametrization of QM-based force fields
Selim Sami
University of Groningen, The Netherlands
s.sami@rug.nl
Molecular dynamics simulations are ubiquitous in the fields of biophysics and materials science. The quality of these simulations strongly depends on the accuracy of the underlying force fields (FFs) that determine all intra- and intermolecular interactions of the system. Commonly, transferable FF parameters are determined based on a representative set of small molecules. However, such an approach sacrifices accuracy in favor of generality.
In this talk, an open-source and automated toolkit named Q-Force [1] is presented, which augments these transferable FFs with molecule-specific parameters that are derived from quantum mechanical (QM) calculations. The molecular fragmentation procedure allows treatment of large molecules (> 200 atoms) with low computational cost. The generated Q-Force FFs can be used at the same computational cost as transferable FFs, but with higher predictive power. Overall, the accuracy, user-friendliness, and minimal computational overhead of the Q-Force protocol, make it widely applicable for atomistic molecular dynamics simulations. The aforementioned accuracy will be demonstrated on a set of small molecules as a proof-of-concept and then various applications in complex state-of-the-art molecules in the field of organic electronics [2-5] will be presented.
[1] S. Sami, M.F.S.J. Menger, S. Faraji, R. Broer, R.W.A. Havenith, J. Chem. Theory Comput. 17, 4946 (2021).
[2] S. Sami, R. Alessandri, R. Broer, R.W.A. Havenith, ACS Applied Materials & Interfaces 12, 17783 (2020).
[3] R. Alessandri, S. Sami, J. Barnoud, A. H. de Vries, S. J. Marrink, R. W. A. Havenith, Adv. Funct. Mater. 2004799 (2020).
[4] J. Liu, B. van der Zee, R. Alessandri, S. Sami, J. Dong, M. I. Nugraha, A. J. Barker, S. Rousseva, L. Qiu, X. Qiu, N. Klasen, R. C. Chiechi, D. Baran, M. Caironi, T. D. Anthopoulos, G. Portale, R. W. A. Havenith, S. J. Marrink, J. C. Hummelen, L. J. A. Koster, Nat. Comm. 11, 5694 (2020).
[5] J. Liu, G. Ye, H. G. O. Potgieser, M. Koopmans, S. Sami, M. I. Nugraha, D. R. Villalva, H. Sun, J. Dong, X. Yang, X. Qiu, C. Yao, G. Portale, S. Fabiano, T. D. Anthopoulos, D. Baran, R. W. A. Havenith, R. C. Chiechi, L. J. A. Koster, Adv. Mater. 33, 2006694 (2021).
