Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameter
Input, parameter and initial structure files for All Atom Molecular Dynamics simulations performed to validate the newly developed parameters and predict the properties of FA-IL systems are available
Classical simulations of real molecules require realistic nonbonded interactions between constituent atoms, which have traditionally been adjusted for good agreement with liquid properties and copied
This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order
