Modern scientific collaborations have opened up the opportunity to solve complex problems
that require both multidisciplinary expertise and large-scale computational experiments …

In this paper, we introduce Apache Airavata, a software framework to compose, manage,
execute, and monitor distributed applications and workflows on computational resources …

The generation of bond, angle, and torsion parameters for classical molecular dynamics
force fields typically requires fitting parameters such that classical properties such as …

This paper provides an overview of the Apache Airavata software system for science
gateways. Gateways use Airavata to manage application and workflow executions on a …

A current challenge to produce effective therapeutics is to accurately determine the location
of the ligand-biding site and to characterize its properties. So far, the mechanisms …

Accurate prediction of protein‐ligand binding affinities is an essential challenge in structure‐
based drug design. Despite recent advances in data‐driven methods for affinity prediction …

A major roadblock for using augmented reality in many medical and industrial applications is
the fact that the user cannot take full advantage of the 3D virtual data. This usually requires …

The treatment of various disorders of the central nervous system (CNS) is often impeded by
the limited brain exposure of drugs, which is regulated by the human blood–brain barrier …

The blood–brain barrier remains a major roadblock to the delivery of drugs to the brain.
While in vitro and in vivo measurements of permeability are widely used to predict brain …

Science Gateways bridge multiple computational grids and clouds, acting as overlay cyber
infrastructure. Gateways have three logical tiers: a user interfacing tier, a resource tier and a …