A Boundary‐Integral Approach for the Poisson–Boltzmann Equation with Polarizable Force Fields

Combining the polarizable Drude force field with a continuum electrostatic Poisson-Boltzmann implicit solvation model

(2018) Alexey Aleksandrov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

PB-AM: An open-source, fully analytical linear poisson-boltzmann solver

(2016) Lisa E. Felberg et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Polarizable Molecular Dynamics in a Polarizable Continuum Solvent

(2015) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Scalable Evaluation of Polarization Energy and Associated Forces in Polarizable Molecular Dynamics: I. Toward Massively Parallel Direct Space Computations

(2014) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

Crystal Structures of Ricin Toxin's Enzymatic Subunit (RTA) in Complex with Neutralizing and Non-Neutralizing Single-Chain Antibodies

(2014) Michael J. Rudolph et al.   JOURNAL OF MOLECULAR BIOLOGY

Advanced Potential Energy Surfaces for Condensed Phase Simulation

(2013) Omar Demerdash et al.   Annual Review of Physical Chemistry

Classical Electrostatics for Biomolecular Simulations

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

A biomolecular electrostatics solver using Python, GPUs and boundary elements that can handle solvent-filled cavities and Stern layers

(2013) Christopher D. Cooper et al.   COMPUTER PHYSICS COMMUNICATIONS

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

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

A treecode-accelerated boundary integral Poisson–Boltzmann solver for electrostatics of solvated biomolecules

(2013) Weihua Geng et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation

(2011) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

An Efficient Higher-Order Fast Multipole Boundary Element Solution for Poisson–Boltzmann-Based Molecular Electrostatics

(2011) Chandrajit Bajaj et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

New and Efficient Poisson−Boltzmann Solver for Interaction of Multiple Proteins

(2010) Eng-Hui Yap et al.   Journal of Chemical Theory and Computation

Current Status of the AMOEBA Polarizable Force Field

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

Electrostatic Polarization Makes a Substantial Contribution to the Free Energy of Avidin−Biotin Binding

(2010) Yan Tong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Accelerating molecular dynamic simulation on graphics processing units

(2009) Mark S. Friedrichs et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Cartesian treecode for screened coulomb interactions

(2009) Peijun Li et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Polarization effects in molecular mechanical force fields

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

Accurate solution of multi-region continuum biomolecule electrostatic problems using the linearized Poisson-Boltzmann equation with curved boundary elements

(2008) Michael D. Altman 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