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Material Type: Artigo
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Integrating protein structural dynamics and evolutionary analysis with Bio3DSkjærven, Lars ; Yao, Xin-Qiu ; Scarabelli, Guido ; Grant, Barry JBMC bioinformatics, 2014-12, Vol.15 (1), p.399-399, Article 399 [Periódico revisado por pares]England: BioMed Central LtdTexto completo disponível |
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Material Type: Artigo
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Progress of quantum molecular dynamics model and its applications in heavy ion collisionsZhang, Ying-Xun ; Wang, Ning ; Li, Qing-Feng ; Ou, Li ; Tian, Jun-Long ; Liu, Min ; Zhao, Kai ; Wu, Xi-Zhen ; Li, Zhu-XiaFrontiers of physics, 2020-10, Vol.15 (5), p.54301, Article 54301 [Periódico revisado por pares]Beijing: Higher Education PressTexto completo disponível |
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Material Type: Artigo
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Hunting the main protease of SARS-CoV-2 by plitidepsin: Molecular docking and temperature-dependent molecular dynamics simulationsVishvakarma, Vijay Kumar ; Singh, Madhur Babu ; Jain, Pallavi ; Kumari, Kamlesh ; Singh, PrashantAmino acids, 2022-02, Vol.54 (2), p.205-213 [Periódico revisado por pares]Vienna: Springer ViennaTexto completo disponível |
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Material Type: Artigo
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The future of molecular dynamics simulations in drug discoveryBorhani, David W. ; Shaw, David E.Journal of computer-aided molecular design, 2012-01, Vol.26 (1), p.15-26 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |
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Material Type: Artigo
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Lessons learned from comparing molecular dynamics engines on the SAMPL5 datasetShirts, Michael R. ; Klein, Christoph ; Swails, Jason M. ; Yin, Jian ; Gilson, Michael K. ; Mobley, David L. ; Case, David A. ; Zhong, Ellen D.Journal of computer-aided molecular design, 2017-01, Vol.31 (1), p.147-161 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Ins and outs of AlphaFold2 transmembrane protein structure predictionsHegedűs, Tamás ; Geisler, Markus ; Lukács, Gergely László ; Farkas, BiankaCellular and molecular life sciences : CMLS, 2022-01, Vol.79 (1), p.73-73, Article 73 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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FreeSolv: a database of experimental and calculated hydration free energies, with input filesMobley, David L. ; Guthrie, J. PeterJournal of computer-aided molecular design, 2014-07, Vol.28 (7), p.711-720 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Computational Binding Analysis of Ethyl 3,3,5,5-Tetracyano-2-Hydroxy-2-Methyl-4,6-Diphenylcyclohexane-1-Carboxylate in Calf Thymus DNAKurbanova, Malahat ; Saravanan, Kandasamy ; Ahmad, Sajjad ; Sadigova, Arzu ; Askerov, Rizvan ; Magerramov, Abel ; Bakri, Youness ElApplied biochemistry and biotechnology, 2023-09, Vol.195 (9), p.5338-5354 [Periódico revisado por pares]New York: Springer USTexto completo disponível |
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Material Type: Artigo
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Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odysseySk, Md Fulbabu ; Samanta, Sunanda ; Poddar, Sayan ; Kar, ParimalJournal of computer-aided molecular design, 2024-12, Vol.38 (1), p.8-8, Article 8 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike proteinDeganutti, Giuseppe ; Prischi, Filippo ; Reynolds, Christopher A.Journal of computer-aided molecular design, 2021-02, Vol.35 (2), p.195-207 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |