Towards the simulation of biomolecules: optimisation of peptide-capped glycine using FFLUX

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms

(2017) James L. McDonagh et al.   Journal of Chemical Theory and Computation

Geometry Optimization with Machine Trained Topological Atoms

(2017) François Zielinski et al.   Scientific Reports

Analytic Gradients for the Effective Fragment Molecular Orbital Method

(2016) Colleen Bertoni et al.   Journal of Chemical Theory and Computation

Unknown

(2016)   JOURNAL OF COMPUTATIONAL CHEMISTRY

Molecular simulation by knowledgeable quantum atoms

(2016) Paul L A Popelier   PHYSICA SCRIPTA

The prediction of topologically partitioned intra-atomic and inter-atomic energies by the machine learning method kriging

(2016) Peter Maxwell et al.   THEORETICAL CHEMISTRY ACCOUNTS

QCTFF: On the construction of a novel protein force field

(2015) Paul L. A. Popelier   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Dynamic properties of force fields

(2015) F. Vitalini et al.   JOURNAL OF CHEMICAL PHYSICS

Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to Experiment

(2015) Sarah Rauscher et al.   Journal of Chemical Theory and Computation

Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States

(2015) Stefano Piana et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Multipolar electrostatics

(2014) Salvatore Cardamone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Optimizing Protein–Protein van der Waals Interactions for the AMBER ff9x/ff12 Force Field

(2013) Dail E. Chapman et al.   Journal of Chemical Theory and Computation

Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine

(2013) Shaun M. Kandathil et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

(2012) Matthew J. L. Mills et al.   THEORETICAL CHEMISTRY ACCOUNTS

Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm

(2010) C. J. F. Solano et al.   JOURNAL OF CHEMICAL PHYSICS

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley et al.   Journal of Chemical Theory and Computation