Progress in the prediction of pKa values in proteins
The pKa‐cooperative aims to provide a forum for experimental and theoretical researchers
interested in protein pKa values and protein electrostatics in general. The first round of the …
interested in protein pKa values and protein electrostatics in general. The first round of the …
Encapsulation of drug molecules by cucurbiturils: effects on their chemical properties in aqueous solution
DH Macartney - Israel Journal of Chemistry, 2011 - Wiley Online Library
The effects of the encapsulation of drugs and other molecules of biomedical interest by
cucurbit [n] uril (n= 5–8, 10) host molecules on the chemical properties of the drugs in …
cucurbit [n] uril (n= 5–8, 10) host molecules on the chemical properties of the drugs in …
Very fast empirical prediction and rationalization of protein pKa values
A very fast empirical method is presented for structure‐based protein pKa prediction and
rationalization. The desolvation effects and intra‐protein interactions, which cause variations …
rationalization. The desolvation effects and intra‐protein interactions, which cause variations …
Structural changes of region 1-16 of the Alzheimer disease amyloid β-peptide upon zinc binding and in vitro aging
S Zirah, SA Kozin, AK Mazur, A Blond… - Journal of Biological …, 2006 - ASBMB
Amyloid deposits within the cerebral tissue constitute a characteristic lesion associated with
Alzheimer disease. They mainly consist of the amyloid peptide Aβ and display an abnormal …
Alzheimer disease. They mainly consist of the amyloid peptide Aβ and display an abnormal …
MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling
Multiconformation continuum electrostatics (MCCE) explores different conformational
degrees of freedom in Monte Carlo calculations of protein residue and ligand pKas. Explicit …
degrees of freedom in Monte Carlo calculations of protein residue and ligand pKas. Explicit …
Empirical relationships between protein structure and carboxyl pKa values in proteins
WR Forsyth, JM Antosiewicz… - … Structure, Function, and …, 2002 - Wiley Online Library
Relationships between protein structure and ionization of carboxyl groups were investigated
in 24 proteins of known structure and for which 115 aspartate and 97 glutamate pKa values …
in 24 proteins of known structure and for which 115 aspartate and 97 glutamate pKa values …
Molecular determinants of the pKa values of Asp and Glu residues in staphylococcal nuclease
CA Castaneda, CA Fitch, A Majumdar… - Proteins: Structure …, 2009 - Wiley Online Library
Prior computational studies of the acid‐unfolding behavior of staphylococcal nuclease
(SNase) suggest that the pKa values of its carboxylic groups are difficult to reproduce with …
(SNase) suggest that the pKa values of its carboxylic groups are difficult to reproduce with …
Fungal ribotoxins: molecular dissection of a family of natural killers
J Lacadena, E Álvarez-García… - FEMS microbiology …, 2007 - academic.oup.com
RNase T1 is the best known representative of a large family of ribonucleolytic proteins
secreted by fungi, mostly Aspergillus and Penicillium species. Ribotoxins stand out among …
secreted by fungi, mostly Aspergillus and Penicillium species. Ribotoxins stand out among …
Benchmarking pKa prediction
Background pK a values are a measure of the protonation of ionizable groups in proteins.
Ionizable groups are involved in intra-protein, protein-solvent and protein-ligand interactions …
Ionizable groups are involved in intra-protein, protein-solvent and protein-ligand interactions …
The role of hydrophobic microenvironments in modulating pKa shifts in proteins
EL Mehler, M Fuxreiter, I Simon… - Proteins: Structure …, 2002 - Wiley Online Library
The screened Coulomb potential (SCP) method, combined with a quantitative description of
the microenvironments around titratable groups, based on the Hydrophobic Fragmental …
the microenvironments around titratable groups, based on the Hydrophobic Fragmental …