In recent years, the use of machine learning (ML) in computational chemistry has enabled
numerous advances previously out of reach due to the computational complexity of …

The looming urgency of feeding the growing world population along with the increasing
consumers' awareness and expectations have driven the evolution of food production …

Molecular dynamics (MD) simulations allow insights into complex processes, but accurate
MD simulations require costly quantum-mechanical calculations. For larger systems, efficient …

Abstract The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB
PDB), the US data center for the global PDB archive and a founding member of the …

NAMD is a molecular dynamics program designed for high-performance simulations of very
large biological objects on CPU-and GPU-based architectures. NAMD offers scalable …

The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …

The field of chiral inorganic nanostructures is rapidly expanding. It started from the
observation of strong circular dichroism during the synthesis of individual nanoparticles …

HIV-1 capsid core disassembly (uncoating) must occur before integration of viral genomic
DNA into the host chromosomes, yet remarkably, the timing and cellular location of …

Water is an essential participant in the stability, structure, dynamics, and function of proteins
and other biomolecules. Thermodynamically, changes in the aqueous environment affect …

Over the last several years, there has been tremendous progress in the development of
nanoscale halide perovskite materials and devices that possess a wide range of band gaps …