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Atomdroid: A Computational Chemistry Tool for Mobile Platforms

Authors :
Johannes M. Dieterich
Ricardo A. Mata
Jonas Feldt
Source :
Journal of Chemical Information and Modeling. 52:1072-1078
Publication Year :
2012
Publisher :
American Chemical Society (ACS), 2012.

Abstract

We present the implementation of a new molecular mechanics program designed for use in mobile platforms, the first specifically built for these devices. The software is designed to run on Android operating systems and is compatible with several modern tablet-PCs and smartphones available in the market. It includes molecular viewer/builder capabilities with integrated routines for geometry optimizations and Monte Carlo simulations. These functionalities allow it to work as a stand-alone tool. We discuss some particular development aspects, as well as the overall feasibility of using computational chemistry software packages in mobile platforms. Benchmark calculations show that through efficient implementation techniques even hand-held devices can be used to simulate midsized systems using force fields.

Details

ISSN :
1549960X and 15499596
Volume :
52
Database :
OpenAIRE
Journal :
Journal of Chemical Information and Modeling
Accession number :
edsair.doi.dedup.....5fb3fde9e360f39e42114c7a0fff3ded
Full Text :
https://doi.org/10.1021/ci2004219