Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX
| Autor: | Thacker, Joseph, Wilson, Alex, Hughes, Zak, Burn, Matthew, Maxwell, Peter I., Popelier, Paul |
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| Jazyk: | angličtina |
| Rok vydání: | 2018 |
| Předmět: | |
| Zdroj: | Thacker, J, Wilson, A, Hughes, Z, Burn, M, Maxwell, P I & Popelier, P 2018, ' Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX ', MOLECULAR SIMULATION . https://doi.org/10.1080/08927022.2018.1431837 |
| DOI: | 10.1080/08927022.2018.1431837 |
| Popis: | The optimisation of a peptide-capped glycine using the novel force field FFLUX is presented. FFLUX is a force field based on the machine-learning method kriging and the topological energy partitioning method called Interacting Quantum Atoms. FFLUX has a completely different architecture to that of traditional force fields, avoiding (harmonic) potentials for bonded, valence and torsion angles. In this study, FFLUX performs an optimisation on a glycine molecule and successfully recovers the target density-functional-theory energy with an error of 0.89 ± 0.03 kJ mol−1. It also recovers the structure of the global minimum with a root-mean-squared deviation of 0.05 Å (excluding hydrogen atoms). We also show that the geometry of the intra-molecular hydrogen bond in glycine is recovered accurately. |
| Databáze: | OpenAIRE |
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