Molecular dynamics simulations are a common and often repeated task in molecular biology. The need for speeding up this treatment comes from the requirement for large system simula...
Weiguo Liu, Bertil Schmidt, Gerrit Voss, Wolfgang ...
Molecular dynamics simulations are known to run for many days or weeks before completion. In this paper we explore the use of GPUs to accelerate a LennardJones-based molecular dyn...
John Paul Walters, Vidyananth Balu, Vipin Chaudhar...
Atomistic molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide a view of chemical systems and processes that is not obtainable thr...
Joseph E. Davis, Adnan Ozsoy, Sandeep Patel, Miche...
The computational power provided by many-core graphics processing units (GPUs) has been exploited in many applications. The programming techniques currently employed on these GPUs...
Long Chen, Oreste Villa, Sriram Krishnamoorthy, Gu...
Abstract: Modern graphics processing units (GPUs) are flexibly programmable and have peak computational throughput significantly faster than conventional CPUs. Herein, we describ...