Computational conformational analysis of α-thrombin inhibitors possessing distinct scaffolds in aqueous solution and on Ala-sheet

Author:

Gohda KeigoORCID

Publisher

Elsevier BV

Subject

Materials Chemistry,Computer Graphics and Computer-Aided Design,Physical and Theoretical Chemistry,Spectroscopy

Reference30 articles.

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3. Correlating structure and energetics in protein-ligand interactions: paradigms and paradoxes;Martin;Annu. Rev. Biochem.,2013

4. Conformational restriction: an effective tactic in 'follow-on'-based drug discovery;Fang;Future Med. Chem.,2014

5. Recent theoretical and computational advances for modeling protein-ligand binding affinities;Gallicchio;Adv. Protein Chem. Struct. Biol.,2011

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