Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems

DOI10.1080/08927020600726708MaRDI QIDQ5485090zbMATH OpenOpenAlexFDO

Authors Sandeep Patel, Charles L. Brooks

Publication date 28 August 2006

Published in Molecular Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1080/08927020600726708

zbMATH Keywords

biomoleculespolarizable force fieldcharge equilibrationCHARMMfluctuating charge

Mathematics Subject Classification ID

Molecular physics (81V55)

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Cited in

(9)

• Two improved electronegativity equalization methods for charge distribution in large scale non-uniform system
• Fast solvers for charge distribution models on shared memory platforms
• Many-body effects and electrostatics in biomolecules
• New potential model for molecular dynamic simulation of liquid HF. I—Parameter optimization for charge equilibration method
• Force Field Modelling of Conformational Energies
• MDVRY: a polarizable classical molecular dynamics package for biomolecules
• DRF90: a polarizable force field
• Optimal Site Charge Models for Molecular Electrostatic Potentials
• Net-Q model with charge transfer and polarization for molecular dynamics

Describes a project that uses

Uses Software

• GAUSSIAN
• CHARMM

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