Alice E. A. Allen

Atomic permutationally invariant polynomials for fitting molecular force fields

Christoph Ortner, Gábor Csányi, Geneviève Dusson, 2020, Mach. Learn. Sci. Technol..

Quantum Mechanically Derived Biomolecular Force Fields

Alice E. A. Allen, A. Allen, 2019 .

The ONETEP linear-scaling density functional theory program.

Alice E. A. Allen, Louis P. Lee, M. Payne, 2020, The Journal of chemical physics.

Development and Validation of the Quantum Mechanical Bespoke Protein Force Field

Alice E. A. Allen, M. Payne, M. J. Robertson, 2019, ACS omega.

Machine learning of material properties: Predictive and interpretable multilinear models

Alice E. A. Allen, A. Tkatchenko, A. Allen, 2022, Science advances.

Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field.

Alice E. A. Allen, Joshua T. Horton, D. Cole, 2019, Chemical communications.

Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection.

Alice E. A. Allen, M. Payne, D. Cole, 2018, Journal of chemical theory and computation.

Development and Validation of the QUBE Protein Force Field

Alice E. A. Allen, Daniel C. Cole, M. Payne, 2019 .