An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

The hydration of serine: multipole moments versus point charges

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

Current and emerging opportunities for molecular simulations in structure-based drug design

(2014) Julien Michel   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic Improvement of a Classical Molecular Model of Water

(2013) Lee-Ping Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures

(2011) Laura M. Salonen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments

(2011) Steven Y. Liem et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Current Status of the AMOEBA Polarizable Force Field

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

Staggered Mesh Ewald: An Extension of the Smooth Particle-Mesh Ewald Method Adding Great Versatility

(2009) David S. Cerutti et al.   Journal of Chemical Theory and Computation

Gaussian Multipole Model (GMM)

(2009) Dennis M. Elking et al.   Journal of Chemical Theory and Computation

Higher order multipole moments for molecular dynamics simulations

(2009) Nuria Plattner et al.   JOURNAL OF MOLECULAR MODELING

Contracted auxiliary Gaussian basis integral and derivative evaluation

(2008) Timothy J. Giese et al.   JOURNAL OF CHEMICAL PHYSICS

Notes on “Ewald summation of electrostatic multipole interactions up to quadrupolar level” [J. Chem. Phys. 119, 7471 (2003)]

(2008) Teodoro Laino et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2008) Majeed Shaik et al.   MOLECULAR PHYSICS

Nature and magnitude of aromatic stacking of nucleic acid bases

(2008) Jiří Šponer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS