Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids

Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applications

(2017) Hedieh Torabifard et al.   JOURNAL OF CHEMICAL PHYSICS

Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field

(2017) Zhifeng Jing et al.   JOURNAL OF CHEMICAL PHYSICS

Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids

(2017) Hui Li et al.   Journal of Chemical Theory and Computation

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Polarizable Multipole-Based Force Field for Dimethyl and Trimethyl Phosphate

(2015) Changsheng Zhang et al.   Journal of Chemical Theory and Computation

Evaluating Force Fields for the Computational Prediction of Ionized Arginine and Lysine Side-Chains Partitioning into Lipid Bilayers and Octanol

(2015) Delin Sun et al.   Journal of Chemical Theory and Computation

Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins

(2015) Van Ngo et al.   Journal of Chemical Theory and Computation

Interfacial Water Screens the Protein-Induced Transmembrane Voltage

(2015) Piotr Zarzycki   JOURNAL OF PHYSICAL CHEMISTRY B

Lipid14: The Amber Lipid Force Field

(2014) Callum J. Dickson et al.   Journal of Chemical Theory and Computation

A Polarizable Force-Field for Cholesterol and Sphingomyelin

(2013) David Robinson   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

A Polarizable Force Field of Dipalmitoylphosphatidylcholine Based on the Classical Drude Model for Molecular Dynamics Simulations of Lipids

(2013) Janamejaya Chowdhary et al.   JOURNAL OF PHYSICAL CHEMISTRY B

GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

(2012) Callum J. Dickson et al.   Soft Matter

Automation of AMOEBA polarizable force field parameterization for small molecules

(2012) Johnny C. Wu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

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

Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes

(2011) Robin Chaudret et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ion selectivity in channels and transporters

(2011) Benoît Roux et al.   JOURNAL OF GENERAL PHYSIOLOGY

Update of the Cholesterol Force Field Parameters in CHARMM

(2011) Joseph B. Lim et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of a DMPC Bilayer Using Nonadditive Interaction Models

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

Lipid Models for United-Atom Molecular Dynamics Simulations of Proteins

(2009) Andreas Kukol   Journal of Chemical Theory and Computation

Accelerating molecular dynamic simulation on graphics processing units

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

Charge Equilibration Force Fields for Lipid Environments: Applications to Fully Hydrated DPPC Bilayers and DMPC-Embedded Gramicidin A

(2009) Joseph E. Davis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring Ion Permeation Energetics in Gramicidin A Using Polarizable Charge Equilibration Force Fields

(2009) Sandeep Patel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lipid Bilayer Structure Determined by the Simultaneous Analysis of Neutron and X-Ray Scattering Data

(2008) Norbert Kučerka et al.   BIOPHYSICAL JOURNAL

Biomolecular simulations of membranes: Physical properties from different force fields

(2008) Shirley W. I. Siu et al.   JOURNAL OF CHEMICAL PHYSICS

CHARMM-GUI: A web-based graphical user interface for CHARMM

(2008) Sunhwan Jo et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Temperature Dependence of Structure, Bending Rigidity, and Bilayer Interactions of Dioleoylphosphatidylcholine Bilayers

(2007) Jianjun Pan et al.   BIOPHYSICAL JOURNAL