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Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX
Thacker, J.C.R. Wilson, A.L. Burn, M.J. Maxwell, P.I. Popelier, P.L.A.
Thacker, J.C.R.
Wilson, A.L.
Burn, M.J.
Maxwell, P.I.
Popelier, P.L.A.
Publication Date
2018-02-11
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(c) 2018 The Authors. This is an Open Access article distributed under the Creative Commons CC-BY license (http://creativecommons.org/licenses/by/4.0/)
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2018-01-19
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Abstract
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.
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Thacker JCR, Wilson AL, Hughes ZE et al (2018) Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX. Molecular Simulation. 44(11): 881-890.
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Article