Statistics and Physical Origins of pK and Ionization State Changes upon Protein-Ligand Binding

Aguilar, Boris; Anandakrishnan, Ramu; Ruscio, Jory Z.; Onufriev, Alexey V.

Statistics and Physical Origins of pK and Ionization State Changes upon Protein-Ligand Binding

Date

2010-03-01

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CELL PRESS

Keywords

Ionizable groups, Electrostatic interactions, Conformational-changes, Charge optimization, Calculating pk(a)s, Protonation state, HIV-1, Protease, Free-energy, Prediction

Citation

Aguilar, Boris; Anandakrishnan, Ramu; Ruscio, Jory Z.; et al., "Statistics and Physical Origins of pK and Ionization State Changes upon Protein-Ligand Binding," Biophysical Journal 98(5), 872-880 (2010); doi: 10.1016/j.bpj.2009.11.016

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http://hdl.handle.net/10919/25763

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Scholarly Works, Computer Science
Scholarly Works, Physics

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Statistics and Physical Origins of pK and Ionization State Changes upon Protein-Ligand Binding

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