The quantum chemistry polarizable force field program (QuanPol) is implemented to perform combined quantum mechanical and molecular mechanical (QM/MM) calculations with induced dipole polarizable force fields and induced surface charge continuum solvation models. The QM methods include Hartree-Fock method, density functional theory method (DFT), generalized valence bond theory method, multiconfiguration self-consistent field method, Møller-Plesset perturbation theory method, and time-dependent DFT method. The induced dipoles of the MM atoms and the induced surface charges of the continuum solvation model are self-consistently and variationally determined together with the QM wavefunction. The MM force field methods can be user specified, or a standard force field such as MMFF94, Chemistry at Harvard Molecular Mechanics (CHARMM), Assisted Model Building with Energy Refinement (AMBER), and Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA). Analytic gradients for all of these methods are implemented so geometry optimization and molecular dynamics (MD) simulation can be performed. MD free energy perturbation and umbrella sampling methods are also implemented.

ε-poly-lysine (ε-PL) is a naturally-occurring homopolymer produced by the fermentation process. Here, we report a new chemical strategy based on ring opening polymerization to obtain ε-PL from lysine.

An effective shielding of both apical positions of a neutral Ni(II) active site is achieved by dibenzosuberyl groups, both attached via the same donors' N-aryl group in a Cs-type arrangement. The key aniline building block is accessible in a single step from commercially available dibenzosuberol. This shielding approach suppresses chain transfer and branch formation to such an extent that ultrahigh molecular weight polyethylenes (5 × 10 6 g mol-1) are accessible, with a strictly linear microstructure (< 0.1 branches/1000C). Key features of this highly active (4.3 × 10 5 turnovers h-1) catalyst are an exceptionally facile preparation, thermal robustness (up to 90 o C polymerization temperature), ability for living polymerization and compatibility with THF as a polar reaction medium.