Impact of electronic polarizability on protein-functional group interactions

Interactions of proteins with functional groups are key to their biological functions, making it essential that they be accurately modeled. To investigate the impact of the inclusion of explicit treatment of electronic polarizability in force fields on protein-functional group interactions, the addi...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-04, Vol.22 (13), p.6848-686
Hauptverfasser:	Goel, Himanshu, Yu, Wenbo, Ustach, Vincent D, Aytenfisu, Asaminew H, Sun, Delin, MacKerell, Alexander D
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Aqueous solutions Binding Sites Computer simulation Dipole moments Electrophysiological Phenomena Functional groups Ligands Protein Binding - physiology Proteins Proteins - chemistry
Online-Zugang:	Volltext
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