Structural properties of molecules are of primary concern in many fields. This report provides
a comprehensive overview on techniques that have been developed in the fields of …

Proteins are dynamic molecules that can transition between a potentially wide range of
structures comprising their conformational ensemble. The nature of these conformations and …

For the investigation of chemical reaction networks, the identification of all relevant
intermediates and elementary reactions is mandatory. Many algorithmic approaches exist …

We describe a framework for interactive molecular dynamics in a multiuser virtual reality
(VR) environment, combining rigorous cloud-mounted atomistic physics simulations with …

Introduction The potential of virtual reality (VR) to contribute to drug design and development
has been recognized for many years. A recent advance is to use VR not only to visualize …

Simulating drug binding and unbinding is a challenge, as the rugged energy landscapes
that separate bound and unbound states require extensive sampling that consumes …

Since the dawn of the computer age, scientists have designed devices to represent
molecular structures and developed tools to simulate their dynamic behavior in silico. To this …

Decaf is a dataflow system for the parallel communication of coupled tasks in an HPC
workflow. The dataflow can perform arbitrary data transformations ranging from simply …

High performance computing systems are today composed of tens of thousands of
processors and deep memory hierarchies. The next generation of machines will further …

A virtual molecular modeling kit is developed based on GPU-enabled interactive ab initio
molecular dynamics (MD). The code uses the TeraChem and VMD programs with a modified …