An Intra-Company Analysis of Inherent Particles in Biologicals Shapes the Protein Particle Mitigation Strategy Across Development Stages.

To better understand protein aggregation and inherent particle formation in the biologics pipeline at Novartis, a cross-functional team collected and analyzed historical protein particle issues. Inherent particle occurrences from the past 10 years were systematically captured in a protein particle database. Where the root cause was identified, a number of product attributes (such as development stage, process step, or protein format) were trended.

The self-other knowledge asymmetry in cognitive intelligence, emotional intelligence, and creativity.

The self-other knowledge asymmetry model (SOKA) assumes that some personality traits might be open to oneself and other persons ('open area'), while other traits are more accurately perceived by others ('blind spot'); a third group of traits might be visible only to oneself and not to others ('hidden area'), and finally a trait might neither be visible to oneself nor to one's peers ('unknown area'). So far, this model has been tested only for personality traits and general intelligence, not for more specific abilities; to do so was the novel intention of our study. We tested which of six abilities (verbal, numerical, and spatial intelligence; interpersonal and intrapersonal competence; and creative potential/divergent thinking ability) are in which SOKA area.

On the structure and dynamics of the hydrated sulfite ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study.

Theoretical ab initio quantum mechanical charge field molecular dynamics (QMCF MD) formalism has been applied in conjunction to experimental large angle X-ray scattering to study the structure and dynamics of the hydrated sulfite ion in aqueous solution. The results show that there is a considerable effect of the lone electron-pair on sulfur concerning structure and dynamics in comparison with the sulfate ion with higher oxidation number and symmetry of the hydration shell. The S-O bond distance in the hydrated sulfite ion has been determined to 1.

Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study.

The quantum mechanical charge field molecular dynamics (QMCF-MD) framework was applied in a simulation of the uranyl(v) ion in aqueous solution. The structure was evaluated on the basis of overall and sectorial radial distribution functions, angular distribution functions, tilt- and Theta-angle distribution functions and coordination number distributions. The cation is strongly coordinated by 4 water ligands at an average distance of 2.

Structure and dynamics of the chromate ion in aqueous solution. An ab initio QMCF-MD simulation.

An ab initio quantum-mechanical charge-field molecular-dynamics (QMCF-MD) simulation of the chromate ion in aqueous solution at ambient temperature was performed to study the structure and dynamics of this ion and its hydration shell. In contrast to conventional quantum-mechanical molecular-mechanics molecular-dynamics (QM/MM-MD) simulations, the QMCF-MD approach offers the possibility of investigating composite systems with the accuracy of a QM/MM method but without the time-consuming construction of solute-solvent potential functions. The data of the simulation give a clear picture of the first hydration shell of the chromate anion, which consists of 14 water molecules.