المؤلفون: Evgeny Muratov (11106552), Rommie Amaro (10740407), Carolina H Andrade (2285674), Nathan Brown (421008), Sean Ekins (277341), Denis Fourches (395905), Olexandre Isayev (11470028), Dima Kozakov (152588), José L. Medina-Franco (116269), Kenneth Merz (2369614), Tudor Oprea (650496), Vladimir Poroikov (74874), Gisbert Schneider (17096), Matthew H. Todd (1878580), Alexandre Varnek (1425595), David Winkler (4602496), A Zakharov, (11106558), A Cherkasov (9626522), Alexander Tropsha (1308912)

مصطلحات موضوعية: Uncategorized, SARS-CoV-2, drug repurposing, docking, computational chemistry, best practice, review, General Chemistry, COVID-19, computer-aided

العلاقة: https://figshare.com/articles/journal_contribution/A_Critical_Overview_of_Computational_Approaches_Employed_for_COVID-19_Drug_Discovery/14944416Test

الإتاحة: https://doi.org/10.26181/614c057d6c8b2Test

المؤلفون: Evgeny Muratov, Rommie Amaro, Carolina H Andrade, Nathan Brown, Sean Ekins, Denis Fourches, Olexandre Isayev, Dima Kozakov, José L. Medina-Franco, Kenneth Merz, Tudor Oprea, Vladimir Poroikov, Gisbert Schneider, Matthew H. Todd, Alexandre Varnek, David Winkler, A Zakharov, A Cherkasov, Alexander Tropsha

مصطلحات موضوعية: Medicinal and Biomolecular Chemistry not elsewhere classified, SARS-CoV-2, drug repurposing, docking, computational chemistry, best practice, review, General Chemistry, COVID-19, computer-aided

العلاقة: https://figshare.com/articles/journal_contribution/A_Critical_Overview_of_Computational_Approaches_Employed_for_COVID-19_Drug_Discovery/14944416Test

الإتاحة: https://doi.org/10.26181/14944416.v2Test
https://figshare.com/articles/journal_contribution/A_Critical_Overview_of_Computational_Approaches_Employed_for_COVID-19_Drug_Discovery/14944416Test

المؤلفون: Thereza A. Soares, Zoe Cournia, Kevin Naidoo, Rommie Amaro, Habibah Wahab, Kenneth M. Merz

المصدر: Journal of Chemical Information and Modeling.

مصطلحات موضوعية: General Chemical Engineering, General Chemistry, Library and Information Sciences, Computer Science Applications

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::8a3e7dc146bf94c413fe57e12999091cTest
https://doi.org/10.1021/acs.jcim.3c00599Test

المؤلفون: Abigail Dommer, Lorenzo Casalino, Fiona Kearns, Mia Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John Russo, Sofia Oliveira, Clare Morris, Anthony Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders Christensen, Daniel G. A. Smith, Zhuoran Qiao, Sai Krishna Sirumalla, Michael O’Connor, Frederick Manby, Anima Anandkumar, David Hardy, James Phillips, Abraham Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John McCalpin, Christopher Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John Stone, Daniel Zuckerman, Adrian Mulholland, Thomas Miller, Shantenu Jha, Arvind Ramanathan, Lillian Chong, Rommie Amaro

المصدر: bioRxiv
article-version (status) pre
article-version (number) 1

مصطلحات موضوعية: 2019-20 coronavirus outbreak, Coronavirus disease 2019 (COVID-19), media_common.quotation_subject, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), GPU, Art history, 600 Technik, Medizin, angewandte Wissenschaften::610 Medizin und Gesundheit::616 Krankheiten, Airborne transmission, Article, Theoretical Computer Science, Molecular level, TheoryofComputation_ANALYSISOFALGORITHMSANDPROBLEMCOMPLEXITY, Driving simulation, computational virology, media_common, SARS-CoV-2, deep learning, COVID-19, Art, weighted ensemble, Method development, molecular dynamics, multiscale simulation, AI, Delta, Hardware and Architecture, HPC, Experimental methods, aerosols, Software

وصف الملف: application/pdf

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::516036b40ec5c48d0930b3c1e5f31e70Test
https://doi.org/10.1177/10943420221128233Test

المؤلفون: Kimberly Carter-Fenk (10505405), Abigail Dommer (10505420), Michelle E Fiamingo (9410801), Jeongin Kim (10505423), Rommie Amaro (5471564), Heather Allen (9320184)

مصطلحات موضوعية: Atmospheric Chemistry, Environmental Science, Computational Chemistry and Modeling, Interfaces, Self-Assembly, Spectroscopy (Physical Chem.), air/water interface, sea spray aerosol, Infrared Reflection-Absorption Spectroscopy, all-atom CHARMM 36, Monolayer, sea surface microlayer, interfacial adsorption, palmitic acid, alginate, ionic bridge, cationic bridge, marine microgels

العلاقة: https://figshare.com/articles/preprint/Calcium_Bridging_Drives_Polysaccharide_Co-Adsorption_to_a_Proxy_Sea_Surface_Microlayer/14347265Test

الإتاحة: https://doi.org/10.26434/chemrxiv.14347265.v1Test

المؤلفون: Abigail Dommer, Nicholas Wauer, Kyle Angle, Aakash Davasam, Patiemma Rubio, Man Luo, Clare Morris, Kimberly Prather, Vicki Grassian, Rommie Amaro

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::194592dce98826b28200fded4742310dTest
https://doi.org/10.26434/chemrxiv-2023-ghv4tTest

المؤلفون: Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6a0c73090d20e436a62bc00e925a16dTest
https://doi.org/10.26434/chemrxiv-2022-k6dr2-v3Test

المؤلفون: Ilker Deveci, Lane Votapka, Rommie Amaro

المصدر: Biophysical Journal. 122:281a

مصطلحات موضوعية: Biophysics

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::686c436d2d761d480a10426b0a2111edTest
https://doi.org/10.1016/j.bpj.2022.11.1600Test

المؤلفون: Kevin Cheng, Özlem Demir, Rommie Amaro

المصدر: Genes; Volume 8; Issue 6; Pages: 166

مصطلحات موضوعية: TUTases, terminal uridylyl transferases, POVME, electrostatics, pocket volume, pocket shape, RET1, RET2, MEAT1, TUT4, Trypanosoma brucei

جغرافية الموضوع: agris

وصف الملف: application/pdf

العلاقة: Molecular Genetics and Genomics; https://dx.doi.org/10.3390/genes8060166Test

الإتاحة: https://doi.org/10.3390/genes8060166Test

المؤلفون: Lane Votapka, Andrew Stokely, Anupam Ojha, Rommie Amaro

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_________::d92c5f4d5b15c036962132738e7336b0Test
https://doi.org/10.26434/chemrxiv-2021-pplfs-v2Test