Towards Fast and Accurate Calculation of Protein pKa Values Exploiting Various Degrees of Conformational Flexibility

Toward accurate prediction of pKa values

Toward accurate prediction of pKa values for internal protein residues: The importance of conformational relaxation and desolvation energy

✍ Jason A. Wallace; Yuhang Wang; Chuanyin Shi; Kevin J. Pastoor; Bao-Linh Nguyen; 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 731 KB

## Abstract Proton uptake or release controls many important biological processes, such as energy transduction, virus replication, and catalysis. Accurate p__K__~a~ prediction informs about proton pathways, thereby revealing detailed acid‐base mechanisms. Physics‐based methods in the framework of m