Literature DB >> 28236242

Investigating Protein-Peptide Interactions Using the Schrödinger Computational Suite.

Jas Bhachoo1, Thijs Beuming2.   

Abstract

The Schrödinger software suite contains a broad array of computational chemistry and molecular modeling tools that can be used to study the interaction of peptides with proteins. These include molecular docking using Glide and Piper, relative binding free energy predictions with FEP+, conformational searches using MacroModel and Desmond, and structural refinement using Prime and PrimeX. In this review we provide a comprehensive overview of these tools and describe their potential application in the identification and optimization of peptide ligands for proteins.

Keywords:  Conformational search; Docking; Free Energy; Glide; Molecular dynamics; Peptides; Piper; Prime; Protein refinement

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Substances：

Year:  2017        PMID： 28236242     DOI： 10.1007/978-1-4939-6798-8_14

Source DB:  PubMed          Journal:  Methods Mol Biol        ISSN： 1064-3745


  22 in total

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