Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation.
Mangold M, Rolland L, Costanzo F, Sprik M, Sulpizi M, Blumberger J.
Mangold M, et al. Among authors: sprik m.
J Chem Theory Comput. 2011 Jun 14;7(6):1951-61. doi: 10.1021/ct100715x. Epub 2011 May 4.
J Chem Theory Comput. 2011.
PMID: 26596456
Absolute pKa values of the amino acid side chains of arginine, aspartate, cysteine, histidine, and tyrosine; the C- and N-terminal group of tyrosine; and the tryptophan radical cation are calculated using a revised density functional based molecular dynamics simulation technique …
Absolute pKa values of the amino acid side chains of arginine, aspartate, cysteine, histidine, and tyrosine; the C- and N-terminal group of …