Atomistic Models of General Anesthetics for Use in in Silico Biological Studies

Volume: 118, Issue: 42, Pages: 12075 - 12086
Published: Oct 10, 2014
Abstract
While small molecules have been used to induce anesthesia in a clinical setting for well over a century, a detailed understanding of the molecular mechanism remains elusive. In this study, we utilize ab initio calculations to develop a novel set of CHARMM-compatible parameters for the ubiquitous modern anesthetics desflurane, isoflurane, sevoflurane, and propofol for use in molecular dynamics (MD) simulations. The parameters generated were...
Paper Details
Title
Atomistic Models of General Anesthetics for Use in in Silico Biological Studies
Published Date
Oct 10, 2014
Volume
118
Issue
42
Pages
12075 - 12086
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