Development of polarizable models for molecular mechanical calculations. 3. polarizable water models conforming to thole polarization screening schemes

Jun Wang, Piotr Cieplak, Qin Cai, Meng Juei Hsieh, Junmei Wang, Yong Duan, Ray Luo

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

As an integrated step toward a coherent polarizable force field for biomolecular modeling, we analyzed four polarizable water models to evaluate their consistencies with the Thole polarization screening schemes utilized in our latest Amber polarizable force field. Specifically, we studied the performance of both the Thole linear and exponential schemes in these water models to assess their abilities to reproduce experimental water properties. The analysis shows that the tested water models reproduce most of the room-temperature properties of liquid water reasonably well but fall short of reproducing the dynamic properties and temperature-dependent properties. This study demonstrates the necessity to further fine-tune water polarizable potentials for more robust polarizable force fields for biomolecular simulations.

Original languageEnglish (US)
Pages (from-to)7999-8008
Number of pages10
JournalJournal of Physical Chemistry B
Volume116
Issue number28
DOIs
StatePublished - Jul 19 2012

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Screening
screening
Polarization
Water
polarization
water
field theory (physics)
Amber
dynamic characteristics
Temperature
Liquids
room temperature
liquids
simulation
temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

Development of polarizable models for molecular mechanical calculations. 3. polarizable water models conforming to thole polarization screening schemes. / Wang, Jun; Cieplak, Piotr; Cai, Qin; Hsieh, Meng Juei; Wang, Junmei; Duan, Yong; Luo, Ray.

In: Journal of Physical Chemistry B, Vol. 116, No. 28, 19.07.2012, p. 7999-8008.

Research output: Contribution to journalArticle

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