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Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew.
A re-parameterization of the standard TIP4P water model for use with Ewald techniques is introduced, providing an overall global improvement in water properties relative to several popularExpand
Current status of the AMOEBA polarizable force field.
Molecular force fields have been approaching a generational transition over the past several years, moving away from well-established and well-tuned, but intrinsically limited, fixed point chargeExpand
Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics
We present high-quality X-ray scattering experiments on pure water taken over a temperature range of 2 to 77 °C using a synchrotron beam line at the advanced light source (ALS) at Lawrence BerkeleyExpand
Water structure from scattering experiments and simulation.
Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.
A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement withExpand
Structure and dynamics of the Abeta(21-30) peptide from the interplay of NMR experiments and molecular simulations.
We combine molecular dynamics simulations and new high-field NMR experiments to describe the solution structure of the Abeta(21-30) peptide fragment that may be relevant for understanding structuralExpand
A high-quality x-ray scattering experiment on liquid water at ambient conditions
We report a new, high-quality x-ray scattering experiment on pure ambient water using a synchrotron beam line at the Advanced Light Source at Lawrence Berkeley National Laboratory. Several factorsExpand
Homogeneous and heterogeneous tertiary structure ensembles of amyloid-β peptides.
The interplay of modern molecular simulation and high-quality nuclear magnetic resonance (NMR) experiments has reached a fruitful stage for quantitative characterization of structural ensembles ofExpand
Analytic MP2 frequencies without fifth-order storage. Theory and application to bifurcated hydrogen bonds in the water hexamer
Abstract An obstacle to obtaining vibrational frequencies of large molecules via second-order Moller—Plesset (MP2) theory has been the need to store transformed electron repulsion integralExpand
Systematic improvement of a classical molecular model of water.
We report the iAMOEBA ("inexpensive AMOEBA") classical polarizable water model. The iAMOEBA model uses a direct approximation to describe electronic polarizability, in which the induced dipoles areExpand