The method reveals that the lattice, which forms the major structural component of the human immunodeficiency virus (HIV), is dynamic. The discovery of a diffusing lattice made from Gag and GagPol ...

New, simple and accessible method creates potency-increasing structure in drugs Previously undescribed chemical process may offer safer, more practical way to create cyclopropanes--a key feature in ...

In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...

Over the past 20 years, first-principles simulations have become powerful, widely used tools in many, diverse fields of science and engineering. From nanotechnology to planetary science, from ...

Previous methods for studying fluid-structure interactions with deformable structures — both experimental and computational — ...

Band structure methods are computational and theoretical techniques used to determine the electronic energy–momentum relationships in crystalline solids by solving the Schrödinger or Kohn–Sham ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...