Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions

Is the Solution Activity Derivative Sufficient to Parametrize Ion–Ion Interactions? Ions for TIP5P Water

(2017) Vahid Satarifard et al.   Journal of Chemical Theory and Computation

Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer

(2016) Michael D. Daily et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water-Mediated Interactions between Hydrophilic and Hydrophobic Surfaces

(2016) Matej Kanduč et al.   LANGMUIR

Solvent-shared pairs of densely charged ions induce intense but short-range supra-additive slowdown of water rotation

(2016) Ana Vila Verde et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulation of lipid bilayer self-assembly using all-atom lipid force fields

(2016) Åge A. Skjevik et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled binding–bending–folding: The complex conformational dynamics of protein-DNA binding studied by atomistic molecular dynamics simulations

(2015) Arjan van der Vaart   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Improved Parameterization of Amine–Carboxylate and Amine–Phosphate Interactions for Molecular Dynamics Simulations Using the CHARMM and AMBER Force Fields

(2015) Jejoong Yoo et al.   Journal of Chemical Theory and Computation

Effect of salt on the formation of salt-bridges in β-hairpin peptides

(2014) Shahar Sukenik et al.   CHEMICAL COMMUNICATIONS

A consistent force field parameter set for zwitterionic amino acid residues

(2014) Anselm H. C. Horn   JOURNAL OF MOLECULAR MODELING

Cooperative Slowdown of Water Rotation near Densely Charged Ions Is Intense but Short-Ranged

(2013) Ana Vila Verde et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water

(2013) Eva Pluhařová et al.   Journal of Physical Chemistry Letters

Why continuum electrostatics theories cannot explain biological structure, polyelectrolytes or ionic strength effects in ion–protein interactions

(2012) Kim D. Collins   BIOPHYSICAL CHEMISTRY

The effects of charge transfer on the aqueous solvation of ions

(2012) Marielle Soniat et al.   JOURNAL OF CHEMICAL PHYSICS

Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

(2012) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

Revised AMBER Parameters for Bioorganic Phosphates

(2012) T. Steinbrecher et al.   Journal of Chemical Theory and Computation

Kirkwood–Buff Integrals for Finite Volumes

(2012) Peter Krüger et al.   Journal of Physical Chemistry Letters

Structure and Dynamics of an Unfolded Protein Examined by Molecular Dynamics Simulation

(2012) Kresten Lindorff-Larsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of Dendritic Polyglycerol Anions and Their Efficiency Toward L-Selectin Inhibition

(2011) Marie Weinhart et al.   BIOMACROMOLECULES

Is Iodate a Strongly Hydrated Cation?

(2011) Marcel D. Baer et al.   Journal of Physical Chemistry Letters

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kirkwood–Buff derived force field for alkali chlorides in simple point charge water

(2010) Benjamin Klasczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Ionic force field optimization based on single-ion and ion-pair solvation properties

(2010) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

Enhanced sampling and applications in protein folding in explicit solvent

(2010) Cheng Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Atomic-Level Characterization of the Structural Dynamics of Proteins

(2010) D. E. Shaw et al.   SCIENCE

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

(2009) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B