Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART)

Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART)

Abstract Cosolvent molecular dynamics (MD) simulations are molecular dynamics simulations used to identify preferable locations of small organic fragments on a protein target. Most cosolvent molecular dynamics workflows make use of only water-soluble fragments, as hydrophobic fragments would cause l...

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Bibliographic Details
Main Authors: Olivier Beyens, Hans De Winter
Format: Article
Language:English
Published: BMC 2024-02-01
Series:Journal of Cheminformatics
Subjects:
Molecular dynamics
Cosolvent simulations
Metadynamics
Conformational sampling
Drug design
Online Access:https://doi.org/10.1186/s13321-024-00819-y

Internet

https://doi.org/10.1186/s13321-024-00819-y

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