Improved general-purpose five-point model for water: TIP5P/2018

Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations

(2018) Elise Duboué-Dijon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization

(2018) Josef Melcr et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Phase Diagrams of TIP4P/2005, SPC/E, and TIP5P Water at High Pressure

(2018) Takuma Yagasaki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of Ether- and Ester-Linked Phospholipid Bilayers: A Comparative Study of Water Models

(2018) Hujun Shen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Non-conformal coarse-grained potentials for water

(2017) Tonalli Rodríguez-López et al.   JOURNAL OF CHEMICAL PHYSICS

A corresponding-states analysis of the liquid-vapor equilibrium properties of common water models

(2017) Malte Fugel et al.   JOURNAL OF CHEMICAL PHYSICS

Water models for biomolecular simulations

(2017) Alexey V. Onufriev et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Solution Properties of Hemicellulose Polysaccharides with Four Common Carbohydrate Force Fields

(2015) Jörg Sauter et al.   Journal of Chemical Theory and Computation

Characterization of the Local Structure in Liquid Water by Various Order Parameters

(2015) Elise Duboué-Dijon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

(2015) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrophobicity: effect of density and order on water's rotational slowing down

(2015) John Tatini Titantah et al.   Soft Matter

A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions

(2014) Z. R. Kann et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

(2014) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Towards time-dependent, non-equilibrium charge-transfer force fields

(2013) Wolf B. Dapp et al.   EUROPEAN PHYSICAL JOURNAL B

Redox reactions with empirical potentials: Atomistic battery discharge simulations

(2013) Wolf B. Dapp et al.   JOURNAL OF CHEMICAL PHYSICS

Are Waters around RNA More than Just a Solvent? – An Insight from Molecular Dynamics Simulations

(2013) Petra Kührová et al.   Journal of Chemical Theory and Computation

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

(2013) Eva Pluhařová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions

(2012) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Polarizable Mean-Field Model of Water for Biological Simulations with AMBER and CHARMM Force Fields

(2012) Igor V. Leontyev et al.   Journal of Chemical Theory and Computation

Understanding the Structure Factor and Isothermal Compressibility of Ambient Water in Terms of Local Structural Environments

(2012) S. D. Overduin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aqueous Guanidinium–Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion–Protein Interactions

(2012) Mario Vazdar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The large quadrupole of water molecules

(2011) Shuqiang Niu et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamic, Diffusional, and Structural Anomalies in Rigid-Body Water Models

(2011) Manish Agarwal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computation of Charge Distribution and Electrostatic Potential in Silicates with the Use of Chemical Potential Equalization Models

(2011) Toon Verstraelen et al.   Journal of Physical Chemistry C

Accounting for electronic polarization in non-polarizable force fields

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

Simulating water with rigid non-polarizable models: a general perspective

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Polarizability and the Effective Pair Potentials of Water

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Explicit Water Models Affect the Specific Solvation and Dynamics of Unfolded Peptides While the Conformational Behavior and Flexibility of Folded Peptides Remain Intact

(2010) Petra Florová et al.   Journal of Chemical Theory and Computation

Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Temperature Dependence of Protein Dynamics Simulated with Three Different Water Models

(2010) Dennis C. Glass et al.   Journal of Chemical Theory and Computation

A New Coarse-Grained Model for Water: The Importance of Electrostatic Interactions

(2010) Zhe Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

(2010) François-Yves Dupradeau et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Three-dimensional “Mercedes-Benz” model for water

(2009) Cristiano L. Dias et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric properties of solids in the regular and split-charge equilibration formalisms

(2009) Razvan A. Nistor et al.   PHYSICAL REVIEW B

Origin and control of superlinear polarizability scaling in chemical potential equalization methods

(2008) G. Lee Warren et al.   JOURNAL OF CHEMICAL PHYSICS

Water Modeled As an Intermediate Element between Carbon and Silicon†

(2008) Valeria Molinero et al.   JOURNAL OF PHYSICAL CHEMISTRY B