Fluctuating charge model for polyatomic ionic systems: A test case with diatomic anions

Ribeiro, Mauro C. C.; Almeida, Luiz C. J.

doi:10.1063/1.479085

Cited by 26 publications

(14 citation statements)

References 27 publications

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“…These effects are known as inter- and intra-molecular polarization respectively, 6 and may be modeled by the implementation of an explicit polarization energy contribution. Several methods have been developed including the Drude oscillator, 265,266 fluctuating charge 267,268 and induced dipole model. 269–271 This has given rise to several polarizable force fields 272–276 that use “point” objects (point charges, point dipoles) to represent polarization effects.…”

Section: Accurate Representation Of the Electronic Chargementioning

confidence: 99%

Classical Electrostatics for Biomolecular Simulations

et al. 2013

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CONTENTS 1. Introduction 779 1.1. Electrostatic Problem 780 2. Methods for Computing the Long-Range Electrostatic Interactions 781 2.1. Ewald Summations 782 2.2. Particle−Mesh Methods That Use Fourier Transforms 784 2.3. Particle−Mesh Methods in Real Space 784 2.4. Fast Multipole Methods 786 2.5. Local Methods 786 2.6. Truncation Methods 787 2.6.1. Reaction Field Methods 789 2.7. Charge-Group Methods 789 2.8. Treatments and Artifacts of Boundary Conditions 790 3. Accurate Representation of the Electronic Charge 791 3.1. Charge Assignment Schemes 791 3.2. Point Multipoles 792 3.3. Continuous Representations of Molecular Charge Density 793 3.4. Polarization 795 3.5. Charge Transfer 797 3.6. Polarizable Force fields 798 4. Electrostatics in Multiscale Modeling 800 4.1. Long-Range Electrostatics in QM/MM 800 4.2. Continuous Functions in QM/MM 801 4.3. Electrostatics in Coarse-Grained Models 802 5. Other Developments 804 6. Summary and Perspective 805 Author Information 806 Corresponding Author 806 Notes 806 Biographies 806 Acknowledgments 806 References 806

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Section: Accurate Representation Of the Electronic Chargementioning

confidence: 99%

Classical Electrostatics for Biomolecular Simulations

et al. 2013

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“…The fluctuating charge model has been applied to various systems over the last decade 21, 23–25, 27–30, 33, 35–43. The formalism is well documented, and the reader is directed to the relevant literature for details of the theory.…”

Section: Modelmentioning

confidence: 99%

“…The fluctuating charge method has found comparably widespread use, particularly within the last few years. Once again, it has been extensively applied to the study of various properties of bulk water, aqueous solvation of amides, hydration of the chloride ion, and polyanionic systems 21–34. Interestingly, the fluctuating charge model has been applied to implicitly solvated systems (solute treated with explicit fluctuating charges)25 as well as coupled with a QM/MM approach in which the classical region is allowed a polarization response via the fluctuating charge formalism 35.…”

Section: Introductionmentioning

confidence: 99%

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations

2003

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A first-generation fluctuating charge (FQ) force field to be ultimately applied for protein simulations is presented. The electrostatic model parameters, the atomic hardnesses, and electronegativities, are parameterized by fitting to DFT-based charge responses of small molecules perturbed by a dipolar probe mimicking a water dipole. The nonbonded parameters for atoms based on the CHARMM atom-typing scheme are determined via simultaneously optimizing vacuum water-solute geometries and energies (for a set of small organic molecules) and condensed phase properties (densities and vaporization enthalpies) for pure bulk liquids. Vacuum solute-water geometries, specifically hydrogen bond distances, are fit to 0.19 A r.m.s. error, while dimerization energies are fit to 0.98 kcal/mol r.m.s. error. Properties of the liquids studied include bulk liquid structure and polarization. The FQ model does indeed show a condensed phase effect in the shifting of molecular dipole moments to higher values relative to the gas phase. The FQ liquids also appear to be more strongly associated, in the case of hydrogen bonding liquids, due to the enhanced dipolar interactions as evidenced by shifts toward lower energies in pair energy distributions. We present results from a short simulation of NMA in bulk TIP4P-FQ water as a step towards simulating solvated peptide/protein systems. As expected, there is a nontrivial dipole moment enhancement of the NMA (although the quantitative accuracy is difficult to assess). Furthermore, the distribution of dipole moments of water molecules in the vicinity of the solutes is shifted towards larger values by 0.1-0.2 Debye in keeping with previously reported work.

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“…The accurate reproduction of charge density anisotropy and electronic polarization is particularly important for highly charged systems such as ILs. Several methods have been developed to model polarization effects including the Drude oscillator [67,68], fluctuating charge [69,70] and induced dipole model [71][72][73][74]. However, care must be taken since FFs that use polarization fitted only on isolated molecules may not reproduce condensed-phase properties [75].…”

Section: Introductionmentioning

confidence: 99%

Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids

Vázquez-Montelongo

Vázquez-Cervantes

Cisneros

2020

IJMS

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Computational simulations of ionic liquid solutions have become a useful tool to investigate various physical, chemical and catalytic properties of systems involving these solvents. Classical molecular dynamics and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations of IL systems have provided significant insights at the atomic level. Here, we present a review of the development and application of the multipolar and polarizable force field AMOEBA for ionic liquid systems, termed AMOEBA–IL. The parametrization approach for AMOEBA–IL relies on the reproduction of total quantum mechanical (QM) intermolecular interaction energies and QM energy decomposition analysis. This approach has been used to develop parameters for imidazolium– and pyrrolidinium–based ILs coupled with various inorganic anions. AMOEBA–IL has been used to investigate and predict the properties of a variety of systems including neat ILs and IL mixtures, water exchange reactions on lanthanide ions in IL mixtures, IL–based liquid–liquid extraction, and effects of ILs on an aniline protection reaction.

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Fluctuating charge model for polyatomic ionic systems: A test case with diatomic anions

Cited by 26 publications

References 27 publications

Classical Electrostatics for Biomolecular Simulations

Classical Electrostatics for Biomolecular Simulations

CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations

Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids

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