Classical Pauli repulsion: An anisotropic, atomic multipole model

New Angles on Standard Force Fields: Toward a General Approach for Treating Atomic-Level Anisotropy

(2018) Mary J. Van Vleet et al.   Journal of Chemical Theory and Computation

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids

(2018) Changsheng Zhang et al.   Journal of Chemical Theory and Computation

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

(2018) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

QM/MM Simulations with the Gaussian Electrostatic Model: A Density-based Polarizable Potential

(2018) Hatice Gökcan et al.   Journal of Physical Chemistry Letters

A physically grounded damped dispersion model with particle mesh Ewald summation

(2018) Joshua A. Rackers et al.   JOURNAL OF CHEMICAL PHYSICS

Tinker 8: Software Tools for Molecular Design

(2018) Joshua A. Rackers et al.   Journal of Chemical Theory and Computation

Absolute binding free energies for the SAMPL6 cucurbit[8]uril host–guest challenge via the AMOEBA polarizable force field

(2018) Marie L. Laury et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

An optimized charge penetration model for use with the AMOEBA force field

(2017) Joshua A. Rackers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

General van der Waals potential for common organic molecules

(2016) Rui Qi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Ab Initio Atom–Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer

(2016) Alston J. Misquitta et al.   Journal of Chemical Theory and Computation

Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields

(2016) Mary J. Van Vleet et al.   Journal of Chemical Theory and Computation

Toward a Physically Motivated Force Field: Hydrogen Bond Directionality from a Symmetry-Adapted Perturbation Theory Perspective

(2016) Maxim Tafipolsky et al.   Journal of Chemical Theory and Computation

Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect

(2016) Francisco Adasme-Carreño et al.   RSC Advances

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

(2015) Qiantao Wang et al.   Journal of Chemical Theory and Computation

Mathematical modeling and physical reality in noncovalent interactions

(2015) Peter Politzer et al.   JOURNAL OF MOLECULAR MODELING

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

(2015) Marie L. Laury et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the directionality and non-linearity of halogen and hydrogen bonds

(2015) J. Grant Hill et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

(2014) Robert E. Duke et al.   Journal of Chemical Theory and Computation

Modeling Organochlorine Compounds and the σ-Hole Effect Using a Polarizable Multipole Force Field

(2014) Xiaojiao Mu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development

(2013) Zhijian Xu et al.   Journal of Chemical Information and Modeling

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

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

Are Halogen Bonded Structures Electrostatically Driven?

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

Application of Gaussian Electrostatic Model (GEM) Distributed Multipoles in the AMOEBA Force Field

(2012) G. Andrés Cisneros   Journal of Chemical Theory and Computation

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

(2012) Kevin E. Riley et al.   JOURNAL OF MOLECULAR MODELING

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

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

A First Principles Development of a General Anisotropic Potential for Polycyclic Aromatic Hydrocarbons

(2010) Tim S. Totton et al.   Journal of Chemical Theory and Computation

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone

(2008) Kevin E. Riley et al.   Journal of Chemical Theory and Computation