Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations

Accurate prediction of the pKa's of protein residues is crucial to many applications in biological simulation and drug discovery. Here, we present the use of free energy perturbation (FEP) calculations for the prediction of single-protein residue pKa values. We begin with an initial set of 191...

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Veröffentlicht in:	Journal of chemical theory and computation 2022-12, Vol.18 (12), p.7193-7204
Hauptverfasser:	Coskun, Dilek, Chen, Wei, Clark, Anthony J, Lu, Chao, Harder, Edward D, Wang, Lingle, Friesner, Richard A, Miller, Edward B
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Datasets Free energy Mathematical analysis Perturbation Predictions Proteins Residues Sampling
Online-Zugang:	Volltext
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