Structures, dynamics, and hydrogen-bond interactions of antifreeze proteins in TIP4P/Ice water and their dependence on force fields.

Structures, dynamics, and hydrogen-bond interactions of antifreeze proteins in TIP4P/Ice water and their dependence on force fields.

Tenebrio molitor antifreeze protein (TmAFP) was simulated with growing ice-water interfaces at a realistic melting temperature using TIP4P/Ice water model. To test compatibility of protein force fields (FFs) with TIP4P/Ice water, CHARMM, AMBER, and OPLS FFs were applied. CHARMM and AMBER FFs predict...

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Bibliographic Details
Main Author: Hwankyu Lee
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2018-01-01
Series:PLoS ONE
Online Access:https://storage.googleapis.com/plos-corpus-prod/10.1371/journal.pone.0198887/1/pone.0198887.pdf?X-Goog-Algorithm=GOOG4-RSA-SHA256&X-Goog-Credential=wombat-sa%40plos-prod.iam.gserviceaccount.com%2F20210222%2Fauto%2Fstorage%2Fgoog4_request&X-Goog-Date=20210222T055758Z&X-Goog-Expires=3600&X-Goog-SignedHeaders=host&X-Goog-Signature=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