Statistics of Gaussian polymer chains in harmonic applied fields.

The model of an ideal polymer chain in a harmonic applied field has broad applicability in situations involving polymer confinement and deformation due to applied stress. In this work we (1) formulate a general analytical model for a continuous Gaussian chain under a harmonic applied potential and (2) evaluate the statistical mechanics of this model given the potential, obtaining partition functions and moment generating functions (MGFs) that describe the chain configurations. Closed-form expressions for the squared radius of gyration, potential energy, partition function, and MGF for the center of mass are obtained for a general and multidimensional harmonic field.

Mechanisms of Shock Dissipation in Semicrystalline Polyethylene.

Semicrystalline polymers are lightweight, multiphase materials that exhibit attractive shock dissipation characteristics and have potential applications as protective armor for people and equipment. For shocks of 10 GPa or less, we analyzed various mechanisms for the storage and dissipation of shock wave energy in a realistic, united atom (UA) model of semicrystalline polyethylene. Systems characterized by different levels of crystallinity were simulated using equilibrium molecular dynamics with a Hugoniostat to ensure that the resulting states conform to the Rankine-Hugoniot conditions.

Erratum: Machine Learning Enables Accurate Prediction of Asparagine Deamidation Probability and Rate.

[This corrects the article DOI: 10.1016/j.omtm.

Machine Learning Enables Accurate Prediction of Asparagine Deamidation Probability and Rate.

The spontaneous conversion of asparagine residues to aspartic acid or iso-aspartic acid, via deamidation, is a major pathway of protein degradation and is often seriously disruptive to biological systems. Deamidation has been shown to negatively affect both stability and biological function of diverse classes of proteins. During protein therapeutics development, deamidation liabilities that are overlooked necessitate expensive and time-consuming remediation strategies, sometimes leading to termination of the project.