# -------------------------------------------- # CITATION file created with {cffr} R package # See also: https://docs.ropensci.org/cffr/ # -------------------------------------------- cff-version: 1.2.0 message: 'To cite package "SOMMD" in publications use:' type: software license: GPL-3.0-only title: 'SOMMD: Self Organising Maps for the Analysis of Molecular Dynamics Data' version: 0.1.2 doi: 10.1021/acs.jctc.1c01163 identifiers: - type: doi value: 10.32614/CRAN.package.SOMMD abstract: Processes data from Molecular Dynamics simulations using Self Organising Maps. Features include the ability to read different input formats. Trajectories can be analysed to identify groups of important frames. Output visualisation can be generated for maps and pathways. Methodological details can be found in Motta S et al (2022) . I/O functions for xtc format files were implemented using the 'xdrfile' library available under open source license. The relevant information can be found in inst/COPYRIGHT. authors: - family-names: Pandini given-names: Alessandro email: alessandro.pandini@brunel.ac.uk orcid: https://orcid.org/0000-0002-4158-233X - family-names: Motta given-names: Stefano email: stefano.motta@unimib.it orcid: https://orcid.org/0000-0002-0812-6834 preferred-citation: type: article title: 'PathDetect-SOM: A Neural Network Approach for the Identification of Pathways in Ligand Binding Simulations' authors: - family-names: Motta given-names: S. - family-names: Callea given-names: L. - family-names: Bonati given-names: L. - family-names: Pandini given-names: A. journal: Journal of Chemical Theory and Computation year: '2022' volume: '18' issue: '3' doi: 10.1021/acs.jctc.1c01163 start: 1957-1968 repository: https://mottastefano.r-universe.dev commit: a1c4a5774e1814c889aa624b9f8edab737e78d69 date-released: '2024-10-02' contact: - family-names: Motta given-names: Stefano email: stefano.motta@unimib.it orcid: https://orcid.org/0000-0002-0812-6834