Peter I. Maxwell
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View article: Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX
Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX Open
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 Atom…
View article: Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX
Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX Open
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 Atom…
View article: Geometry Optimization with Machine Trained Topological Atoms
Geometry Optimization with Machine Trained Topological Atoms Open
The geometry optimization of a water molecule with a novel type of energy function called FFLUX is presented, which bypasses the traditional bonded potentials. Instead, topologically-partitioned atomic energies are trained by the machine l…
View article: Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective
Unfavorable regions in the ramachandran plot: Is it really steric hindrance? The interacting quantum atoms perspective Open
Accurate description of the intrinsic preferences of amino acids is important to consider when developing a biomolecular force field. In this study, we use a modern energy partitioning approach called Interacting Quantum Atoms to inspect t…
View article: Accurate prediction of the energetics of weakly bound complexes using the machine learning method kriging
Accurate prediction of the energetics of weakly bound complexes using the machine learning method kriging Open
Here, we extend the system energy prediction approach used in the force field FFLUX (Maxwell et al. Theor Chem Acc 135:195, 2016) to complexes bound by weak intermolecular interactions. The investigation features the first application of t…
View article: The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature
The long-range convergence of the energetic properties of the water monomer in bulk water at room temperature Open
The Interacting Quantum Atoms (IQA) energy partitioning scheme has been applied to a set of liquid water largely spherical clusters (henceforth called spheres) of up to 9 Å radius, with a maximum cluster size of 113 molecules.
View article: Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study
Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: A Theoretical Study Open
2014, 54 (2), 553-561], to predict pKBHX from ΔE(H), were used to predict the pKBHX values for 22 potentially biologically active heteroaromatic ring compounds, [Pitt et al. J. Med. Chem. 2009, 52 (9), 2952-2963], among which several struc…
View article: Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT) Open
The recovery of the total molecular energy from the IQA energy components for a B3LYP wave function is now possible.