Multipolar electrostatics

The hydration of serine: multipole moments versus point charges

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

Classical Electrostatics for Biomolecular Simulations

(2013) G. Andrés Cisneros et al.   CHEMICAL REVIEWS

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

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

Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?

(2013) Krystel El Hage et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Are Halogen Bonded Structures Electrostatically Driven?

(2013) Anthony J. Stone   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Energy Component Analysis of π Interactions

(2012) C. David Sherrill   ACCOUNTS OF CHEMICAL RESEARCH

Molecular Dynamics of β-Hairpin Models of Epigenetic Recognition Motifs

(2012) Xiange Zheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

New version of the theoretical databank of transferable aspherical pseudoatoms, UBDB2011 – towards nucleic acid modelling

(2011) Katarzyna N. Jarzembska et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Magnitude and Origin of the Attraction and Directionality of the Halogen Bonds of the Complexes of C6F5X and C6H5X (X=I, Br, Cl and F) with Pyridine

(2011) Seiji Tsuzuki et al.   CHEMISTRY-A EUROPEAN JOURNAL

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

(2011) Andrei V. Kazantsev et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Accurate Intermolecular Potentials with Physically Grounded Electrostatics

(2011) Maxim Tafipolsky 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

Molecular mechanical study of halogen bonding in drug discovery

(2011) Mahmoud A. A. Ibrahim   JOURNAL OF COMPUTATIONAL CHEMISTRY

MATCH: An atom-typing toolset for molecular mechanics force fields

(2011) Joseph D. Yesselman et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Transferability of Atomic Multipoles in Amino Acids and Peptides for Various Density Partitions

(2011) Magdalena Woińska et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

“Union is strength”: how weak hydrogen bonds become stronger

(2011) Sonia Melandri   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging

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

A second generation distributed point polarizable water model

(2010) Revati Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Molecular Dynamics Simulation of Zn(II) in Water Using the AMOEBA Force Field

(2010) Johnny C. Wu et al.   Journal of Chemical Theory and Computation

Atomic forces for geometry-dependent point multipole and Gaussian multipole models

(2010) Dennis M. Elking et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

(2010) Debashree Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Current Status of the AMOEBA Polarizable Force Field

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

Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential

(2010) Majeed S. Shaik et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

(2010) Sarah L. Price et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Halogen bonding: an electrostatically-driven highly directional noncovalent interaction

(2010) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

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

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

Properties of halogen atoms for representing intermolecular electrostatic interactions related to halogen bonding and their substituent effects

(2009) Hajime Torii et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Halogen BondingA Novel Interaction for Rational Drug Design?

(2009) Yunxiang Lu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Higher order multipole moments for molecular dynamics simulations

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

Acceptor Tunneling Motion and O−H Stretching Vibration Overtones of the Water Dimer

(2009) Vesa Hänninen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Do Special Noncovalent π–π Stacking Interactions Really Exist?

(2008) Stefan Grimme   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Role of Higher CO-Multipole Moments in Understanding the Dynamics of Photodissociated Carbonmonoxide in Myoglobin

(2008) Nuria Plattner et al.   BIOPHYSICAL JOURNAL

Interactions of Aromatic Heterocycles with Water: The Driving Force from Free-Jet Rotational Spectroscopy and Model Electrostatic Calculations

(2008) Assimo Maris et al.   CHEMPHYSCHEM

Computational prediction of organic crystal structures and polymorphism

(2008) S. L. Price   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine

(2008) Timothy G. Cooper et al.   Journal of Chemical Theory and Computation

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

Competition of Hydrogen Bonds and Halogen Bonds in Complexes of Hypohalous Acids with Nitrogenated Bases

(2008) Ibon Alkorta et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Tailor-Made Force Fields for Crystal-Structure Prediction

(2008) Marcus A. Neumann   JOURNAL OF PHYSICAL CHEMISTRY B

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