QCTFF: On the construction of a novel protein force field

Prediction of Intramolecular Polarization of Aromatic Amino Acids Using Kriging Machine Learning

(2014) Timothy L. Fletcher et al.   Journal of Chemical Theory and Computation

Electrostatic Forces: Formulas for the First Derivatives of a Polarizable, Anisotropic Electrostatic Potential Energy Function Based on Machine Learning

(2014) Matthew J. L. Mills et al.   Journal of Chemical Theory and Computation

Multipolar electrostatics

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

The prediction of atomic kinetic energies from coordinates of surrounding atoms using kriging machine learning

(2014) Timothy L. Fletcher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

(2013) T. Verstraelen 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

New Insights in Atom-Atom Interactions for Future Drug Design

(2012) Paul Popelier   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Treatment of Halogen Bonding in the OPLS-AA Force Field: Application to Potent Anti-HIV Agents

(2012) William L. Jorgensen et al.   Journal of Chemical Theory and Computation

A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d6 Fe(II) Complexes

(2011) Christopher M. Handley et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes

(2011) Robin Chaudret et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme 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

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions

(2009) Fabien Archambault et al.   Journal of Chemical Theory and Computation

Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

(2009) Chris M. Handley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH