65 citations · 72 across the 3 of their papers we have counts for
3 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
Development of effective stochastic potential method using random matrix theory for efficient conformational sampling of semiconductor nanoparticles at non-zero temperatures
Jeremy A. Scher, Michael G. Bayne, Amogh Srihari +2
In this work, the development and implementation of the effective stochastic potential (ESP) method is presented to perform efficient conformational sampling of molecules. The over…
ChemXSeer Digital Library Gaussian Search
Shibamouli Lahiri, Juan Pablo Fernández Ramírez, Shikha Nangia +3
We report on the Gaussian file search system designed as part of the ChemXSeer digital library. Gaussian files are produced by the Gaussian software [4], a software package used fo…