The objective of Molecular Dynamics (MD) simulations is to determine the shape of a molecule in a given biomolecular environment. These simulations are very demanding computationa...
This paper presents a new GUI architecture for creating advanced interfaces. This model is based on a limited set of general principles that improve flexibility and provide capabi...
A scalable parallel algorithm has been designed to perform multimillion-atom molecular dynamics (MD) simulations, in which first principlesbased reactive force fields (ReaxFF) des...
Ken-ichi Nomura, Rajiv K. Kalia, Aiichiro Nakano, ...
This paper aims to describe the implementation of TAKAKAW, an efficient parallel application for the simulation of molecular dynamics designed to handle large proteins in biology....
Abstract. A machine learning-based approach to the prediction of molecular bioactivity in new drugs is proposed. Two important aspects are considered for the task: feature subset s...