𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Combining Conformational Flexibility and Continuum Electrostatics for Calculating pKas in Proteins

✍ Scribed by Georgescu, Roxana E.; Alexov, Emil G.; Gunner, Marilyn R.

Book ID
118514604
Publisher
Biophysical Society
Year
2002
Tongue
English
Weight
345 KB
Volume
83
Category
Article
ISSN
0006-3495

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Prediction of pKa shifts in proteins usi
Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations
✍ Bernd Kuhn; Peter A. Kollman; Martin Stahl πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 107 KB

## Abstract The prediction of pK~a~ shifts of ionizable groups in proteins is of great relevance for a number of important biological phenomena. We present an implementation of the MM‐GBSA approach, which combines molecular mechanical (MM) and generalized Born (GB) continuum solvent energy terms, t

The pKa Cooperative: A collaborative eff
The pKa Cooperative: A collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins
✍ Jens E. Nielsen; M. R. Gunner; Bertrand GarcΓ­a-Moreno E. πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 162 KB

## Abstract The p__K__~a~ Cooperative (http://www.pkacoop.org) was organized to advance development of accurate and useful computational methods for structure‐based calculation of p__K__~a~ values and electrostatic energies in proteins. The Cooperative brings together laboratories with expertise an