Molecular dynamics (MD) simulation is used increasingly to explore mechanisms of
interactions and conformational relationships between food proteins and other food …

Computational techniques have been applied in the drug discovery pipeline since the
1980s. Given the low computational resources of the time, the first molecular modeling …

Proteins are the molecular machinery of the human body, and their malfunctioning is often
responsible for diseases, making them crucial targets for drug discovery. The three …

It is easy for today's students and researchers to believe that modern bioinformatics
emerged recently to assist next-generation sequencing data analysis. However, the very …

Biological membranes are tricky to investigate. They are complex in terms of molecular
composition and structure, functional over a wide range of time scales, and characterized by …

Since Anfinsen demonstrated that the information encoded in a protein's amino acid
sequence determines its structure in 1973, solving the protein structure prediction problem …

Motivation: Molecular simulation has historically been a low-throughput technique, but faster
computers and increasing amounts of genomic and structural data are changing this by …

This research is a pioneering study into peer-to-peer mobile payment (P2PM-pay) systems'
adoption. It proposes a behavioral model of the use of P2PM-pay systems and identifies the …

We present an implementation of generalized Born implicit solvent all-atom classical
molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA …

It would often be useful in computer simulations to use an implicit description of solvation
effects, instead of explicitly representing the individual solvent molecules. Continuum …