This paper describes a general method to calculate the pK a s of ionizable groups in proteins.
Electrostatic calculations are carried out using the finite difference Poisson–Boltzmann (…

Comparing photosynthetic and photovoltaic efficiencies is not a simple issue. Although both
processes harvest the energy in sunlight, they operate in distinctly different ways and …

The electrochemical midpoint potentials (E m 's) of 13 cytochromes, in globin (c, c 2 , c 551 ,
c 553 ), four-helix bundle (c‘, b 562 ), αβ roll (b 5 ), and β sandwich (f) motifs, with E m 's …

Proteins change their charge state through protonation and redox reactions as well as through
binding charged ligands. The free energy of these reactions is dominated by solvation …

The pK a Cooperative ( http://www.pkacoop.org ) was organized to advance development of
accurate and useful computational methods for structure‐based calculation of pK a values …

Reaction centers from Rhodobacter sphaeroides were subjected to Monte Carlo sampling
to determine the Boltzmann distribution of side-chain ionization states and positions and …

Photosystem II (PSII) enables global-scale, light-driven water oxidation. Genetic manipulation
of PSII from the mesophilic cyanobacterium Synechocystis sp. PCC 6803 has provided …

Protein stability and function relies on residues being in their appropriate ionization states at
physiological pH. In situ residue pK a s also provides a sensitive measure of the local …

A method for combining calculations of residue pKa's with changes in the position of polar
hydrogens has been developed. The Boltzmann distributions of proton positions in hydroxyls …

A protein structure should provide the information needed to understand its observed
properties. Significant progress has been made in developing accurate calculations of acid/base …