Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 12, Pages 124117
Publisher
AIP Publishing
Online
2017-03-28
DOI
10.1063/1.4978891
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- 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
Become a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get StartedAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started