Polarization effects in molecular mechanical force fields

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular Dynamics Simulations of a DMPC Bilayer Using Nonadditive Interaction Models

(2009) Joseph E. Davis et al.   BIOPHYSICAL JOURNAL

Charge-transfer in Symmetry-Adapted Perturbation Theory

(2009) Anthony J. Stone et al.   CHEMICAL PHYSICS LETTERS

Improvement of the NEMO potential by inclusion of intramolecular polarization

(2009) Asbjørn Holt et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electric multipole moment fluctuations in polar liquids

(2009) Joakim Stenhammar et al.   JOURNAL OF CHEMICAL PHYSICS

Calculations of the thermal conductivities of ionic materials by simulation with polarizable interaction potentials

(2009) Norikazu Ohtori et al.   JOURNAL OF CHEMICAL PHYSICS

Solvent Reorganization Energies in A-DNA, B-DNA, and Rhodamine 6G−DNA Complexes from Molecular Dynamics Simulations with a Polarizable Force Field

(2009) Egor Vladimirov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Many-Body Polarization Effects and the Membrane Dipole Potential

(2009) Edward Harder et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A polarizable force-field model for quantum-mechanical-molecular-mechanical Hamiltonian using expansion of point charges into orbitals

(2008) P. K. Biswas et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations

(2008) Egor Vladimirov et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio based polarizable force field parametrization

(2008) Marco Masia   JOURNAL OF CHEMICAL PHYSICS

Accurate Molecular Polarizabilities Based on Continuum Electrostatics

(2008) Jean-François Truchon et al.   Journal of Chemical Theory and Computation

Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability

(2008) Asbjørn Holt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Combining a polarizable force-field and a coarse-grained polarizable solvent model: Application to long dynamics simulations of bovine pancreatic trypsin inhibitor

(2008) Michel Masella et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A multipole-based water potential with implicit polarization for biomolecular simulations

(2008) T. R. Walsh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator

(2008) Pedro E. M. Lopes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Force fields including charge transfer and local polarization effects: Application to proteins containing multi/heavy metal ions

(2008) Dmitri V. Sakharov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Continuum Polarizable Force Field within the Poisson−Boltzmann Framework

(2008) Yu-Hong Tan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Polarizability of Point-Polarizable Water Models:  Density Functional Theory/Molecular Mechanics Results†

(2008) Bernhard Schropp et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field

(2008) Edward Harder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of protein-ligand binding free energy by using a polarizable potential

(2008) D. Jiao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY