A description of the ab initio quantum chemistry package GAMESS is presented. Chemical
systems containing atoms through radon can be treated with wave functions ranging from the …

In this study, we have revised the rules and parameters for one of the most commonly used
empirical pK a predictors, PROPKA, based on better physical description of the desolvation …

Population isolates such as those in Finland benefit genetic research because deleterious
alleles are often concentrated on a small number of low-frequency variants (0.1% ≤ minor …

A very fast empirical method is presented for structure‐based protein pK a prediction and
rationalization. The desolvation effects and intra‐protein interactions, which cause variations in …

Real-world observable physical and chemical characteristics are increasingly being calculated
from the 3D structures of biomolecules. Methods for calculating pK a values, binding …

The new empirical rules for protein pK a predictions implemented in the PROPKA3.0 software
package (Olsson et al. J. Chem. Theory Comput.2010, 7, 525–537) have been extended …

The PROPKA method for the prediction of the pKa values of ionizable residues in proteins is
extended to include the effect of non-proteinaceous ligands on protein pKa values as well …

Abstract Development of endocrine cells in the endoderm involves Atonal and Achaete/Scute-related
basic helix-loop-helix (bHLH) proteins. These proteins also serve as neuronal …

Population isolates such as Finland provide benefits in genetic studies because the allelic
spectrum of damaging alleles in any gene is often concentrated on a small number of low-…

Type 1 diabetes (T1D) results from progressive loss of pancreatic islet mass through
autoimmunity targeted at a diverse, yet limited, series of molecules that are expressed in the …