Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

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

Toward a Process-Based Molecular Model of SiC Membranes. 1. Development of a Reactive Force Field

(2013) Saber Naserifar et al.   Journal of Physical Chemistry C

Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles

(2012) Robert B. Best et al.   Journal of Chemical Theory and Computation

Anisotropic Shock Sensitivity of Cyclotrimethylene Trinitramine (RDX) from Compress-and-Shear Reactive Dynamics

(2012) Qi An et al.   Journal of Physical Chemistry C

Reactive Molecular Dynamics: Numerical Methods and Algorithmic Techniques

(2012) Hasan Metin Aktulga et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Recent applications and developments of charge equilibration force fields for modeling dynamical charges in classical molecular dynamics simulations

(2012) Brad A. Bauer et al.   THEORETICAL CHEMISTRY ACCOUNTS

An overview of the Amber biomolecular simulation package

(2012) Romelia Salomon-Ferrer et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Charge equilibration force fields for molecular dynamics simulations of lipids, bilayers, and integral membrane protein systems

(2011) Timothy R. Lucas et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

ReaxFF-lg: Correction of the ReaxFF Reactive Force Field for London Dispersion, with Applications to the Equations of State for Energetic Materials

(2011) Lianchi Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Development of Polarizable Models for Molecular Mechanical Calculations II: Induced Dipole Models Significantly Improve Accuracy of Intermolecular Interaction Energies

(2011) Junmei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques

(2011) H.M. Aktulga et al.   PARALLEL COMPUTING

Accurate Calculation of Hydration Free Energies using Pair-Specific Lennard-Jones Parameters in the CHARMM Drude Polarizable Force Field

(2010) Christopher M. Baker et al.   Journal of Chemical Theory and Computation

Local polarization dynamics in ferroelectric materials

(2010) Sergei V Kalinin et al.   REPORTS ON PROGRESS IN PHYSICS

Polarization effects in molecular mechanical force fields

(2009) Piotr Cieplak et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Many-body effects and simulations of potassium channels

(2009) C. J. Illingworth et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Is the Induction Energy Important for Modeling Organic Crystals?

(2008) Gareth W. A. Welch et al.   Journal of Chemical Theory and Computation

Dispersion energies for small organic molecules: first row atoms

(2008) Alston Misquitta et al.   MOLECULAR PHYSICS

Accurate Induction Energies for Small Organic Molecules:  1. Theory

(2007) Alston J. Misquitta et al.   Journal of Chemical Theory and Computation

Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

(2007) Alston J. Misquitta et al.   Journal of Chemical Theory and Computation