Doaa Altarawy
Doaa Altarawy
Software Research Scientist, Molecular Sciences Software Institute, Blacksburg, VA, USA
بريد إلكتروني تم التحقق منه على vt.edu
عنوان
عدد مرات الاقتباسات
عدد مرات الاقتباسات
السنة
New basis set exchange: An open, up-to-date resource for the molecular sciences community
BP Pritchard, D Altarawy, B Didier, TD Gibson, TL Windus
Journal of chemical information and modeling 59 (11), 4814-4820, 2019
1062019
Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
A Krylov, TL Windus, T Barnes, E Marin-Rimoldi, JA Nash, B Pritchard, ...
The Journal of chemical physics 149 (18), 180901, 2018
272018
PES-Learn: An open-source software package for the automated generation of machine learning models of molecular potential energy surfaces
AS Abbott, JM Turney, B Zhang, DGA Smith, D Altarawy, HF Schaefer III
Journal of chemical theory and computation 15 (8), 4386-4398, 2019
122019
ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data
M Haghighatlari, G Vishwakarma, D Altarawy, R Subramanian, BU Kota, ...
ChemRxiv, 2019
112019
Expresso: A database and web server for exploring the interaction of transcription factors and their target genes in Arabidopsis thaliana using ChIP-Seq peak data
D Aghamirzaie, KR Velmurugan, S Wu, D Altarawy, LS Heath, R Grene
F1000Research 6, 2017
82017
MProfiler: A profile-based method for dna motif discovery
D Altarawy, MA Ismail, SM Ghanem
IAPR International Conference on Pattern Recognition in Bioinformatics, 13-23, 2009
82009
Lascad: Language-agnostic software categorization and similar application detection
D Altarawy, H Shahin, A Mohammed, N Meng
Journal of Systems and Software 142, 21-34, 2018
52018
PEAK: integrating curated and noisy prior knowledge in gene regulatory network inference
D Altarawy, FE Eid, LS Heath
Journal of Computational Biology 24 (9), 863-873, 2017
52017
BCL:: Mol2D—a robust atom environment descriptor for QSAR modeling and lead optimization
O Vu, J Mendenhall, D Altarawy, J Meiler
Journal of computer-aided molecular design 33 (5), 477-486, 2019
32019
The MolSSI QCArchive Project: An open-source platform to compute, organize, and share quantum chemistry data
D Smith, D Altarawy, L Burns, M Welborn, LN Naden, L Ward, S Ellis, ...
ChemRxiv, 2020
22020
PlantSimLab-a modeling and simulation web tool for plant biologists
S Ha, E Dimitrova, S Hoops, D Altarawy, M Ansariola, D Deb, ...
BMC bioinformatics 20 (1), 1-11, 2019
12019
Janus: An extensible open-source software package for adaptive QM/MM methods
B Zhang, D Altarawy, T Barnes, JM Turney, HF Schaefer III
Journal of chemical theory and computation 15 (8), 4362-4373, 2019
12019
MolSSI quantum chemistry archive project
D Smith, L Naden, D Altarawy
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Janus: An open-source python library for the use and implementation of adaptive QM/MM methods
B Zhang, D Altarawy, T Barnes, J Turney, H Schaefer
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
MoISSI: Working together to build better software for tomorrow
T Windus, C Clementi, R Harrison, T Head-Gordon, S Jha, A Krylov, ...
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
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مقالات 1–15