Transferable kriging machine learning models for the multipolar electrostatics of helical deca-alanine

Accurate prediction of polarised high order electrostatic interactions for hydrogen bonded complexes using the machine learning method kriging

(2015) Timothy J. Hughes et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

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 based on the Kriging machine learning method: an application to serine

(2014) Yongna Yuan et al.   JOURNAL OF MOLECULAR MODELING

Multipolar electrostatics

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

The hydration of serine: multipole moments versus point charges

(2014) Steven Y. Liem et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Multipolar electrostatics for proteins: Atom-atom electrostatic energies in crambin

(2013) Yongna Yuan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Unified approach to multipolar polarisation and charge transfer for ions: microhydrated Na+

(2013) Matthew J. L. Mills et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

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

Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging

(2011) Matthew J.L. Mills et al.   Computational and Theoretical Chemistry

Effect of amino acid polarization in force field biomolecular calculations

(2010) Alexander V. Mitin   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Current Status of the AMOEBA Polarizable Force Field

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

Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

(2009) Paul L. A. Popelier et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Properties and 3D Structure of Liquid Water:  A Perspective from a High-Rank Multipolar Electrostatic Potential

(2008) Steven Y. Liem et al.   Journal of Chemical Theory and Computation

The importance of multipole moments when describing water and hydrated amino acid cluster geometry

(2008) Majeed Shaik et al.   MOLECULAR PHYSICS

DL_MULTI—A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals

(2008) M. Leslie   MOLECULAR PHYSICS