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Quantum Chemistry

Evaluation of forcefields for molecular mechanics/dynamics calculations involving halogenated anesthetics.

PubMed
Authors: Trudell JR, Bertaccini E

Year

1998

Paper ID

13470

Status

Peer-reviewed

Abstract Read

~2 min

Abstract Words

93

Citations

7

Abstract

(1) Successful application of molecular mechanics and molecular dynamics calculations to the binding of halogenated anesthetics requires forcefields with correct parameters for halocarbons. (2) Unfortunately, our survey of six popular forcefields revealed that some of them provide a very poor representation of electrostatic interactions for the halogens. (3) This problem is due to poor or missing assignments of partial atomic charges to the halogen atoms. (4) We describe the forcefields most appropriate for use with halogenated anesthetics and suggest a general method for editing the assignment of partial atomic charges by performing an initial quantum mechanics calculation.

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  • (1) Successful application of molecular mechanics and molecular dynamics calculations to the binding of halogenated anesthetics requires forcefields with correct parameters for...

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References & Citation Signals

[1] DOI https://doi.org/10.1016/s0378-4274(98)00215-x [2] Publisher https://pubmed.ncbi.nlm.nih.gov/10049174/

Local Citation Graph (Related-Paper Links)

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External citation index: OpenAlex citation signal • updated 2026-10-21 16:24:30

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