Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field.

Protein-ligand binding free-energy calculations using molecular dynamics (MD) simulations have emerged as a powerful tool for in silico drug design. Here, we present results obtained with the ARROW force field (FF)─a multipolar polarizable and physics-based model with all parameters fitted entirely to high-level ab initio quantum mechanical (QM) calculations. ARROW has already proven its ability to determine solvation free energy of arbitrary neutral compounds with unprecedented accuracy.

Accurate determination of solvation free energies of neutral organic compounds from first principles.

The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various degrees, for an arbitrary system of molecules they have not been achieved simultaneously.

Materials extrusion-inspired engineering reflection of social pressure-induced environmental impact on academy community well-being.

Background: Existing issues with student mental health are the sources of ongoing violation of academic and educational integrity in learning and instructional dynamics in all educational institutions worldwide.

Objective: This didactical paper addresses the practical case of educational integrity violations induced by student mental illness. It presents a thought-provoking unified viewpoint of the existence of a non-obvious geometric analogy between the irreversible psycho-social process of mental disorder growth and the irreversible pressure forming-induced deformation process of materials extrusion through an angular domain.