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1 |
Material Type: Artigo
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Pharmacophore-based virtual screening, biological evaluation and binding mode analysis of a novel protease-activated receptor 2 antagonistCho, Nam-Chul ; Seo, Seoung-Hwan ; Kim, Dohee ; Shin, Ji-Sun ; Ju, Jeongmin ; Seong, Jihye ; Seo, Seon Hee ; Lee, Iiyoun ; Lee, Kyung-Tae ; Kim, Yun Kyung ; No, Kyoung Tai ; Pae, Ae NimJournal of computer-aided molecular design, 2016-08, Vol.30 (8), p.625-637 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
2 |
Material Type: Artigo
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Molecular and thermodynamic insights into interfacial interactions between collagen and cellulose investigated by molecular dynamics simulation and umbrella samplingMa, Huaiqin ; Shi, Qingwen ; Li, Xuhua ; Ren, Junli ; Wang, Yuhan ; Li, Zhijian ; Ning, LuluJournal of computer-aided molecular design, 2023, Vol.37 (1), p.39-51 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
3 |
Material Type: Artigo
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Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibitionFernández, David ; Ortega-Castro, Joaquin ; Mariño, Laura ; Perelló, Joan ; Frau, JuanJournal of computer-aided molecular design, 2015-07, Vol.29 (7), p.667-680 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
4 |
Material Type: Artigo
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Identifying signatures of proteolytic stability and monomeric propensity in O-glycosylated insulin using molecular simulationHsu, Wei-Tse ; Ramirez, Dominique A. ; Sammakia, Tarek ; Tan, Zhongping ; Shirts, Michael R.Journal of computer-aided molecular design, 2022-04, Vol.36 (4), p.313-328 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
5 |
Material Type: Artigo
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Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation studyAghazadeh, Hossein ; Ganjali Koli, Mokhtar ; Ranjbar, Reza ; Pooshang Bagheri, KamranJournal of computer-aided molecular design, 2020-12, Vol.34 (12), p.1261-1273 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
6 |
Material Type: Artigo
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Hampering the early aggregation of PrP-E200K protein by charge-based inhibitors: a computational studyAgamennone, Mariangela ; Storchi, Loriano ; Marrone, Alessandro ; Paciotti, RobertoJournal of computer-aided molecular design, 2021-06, Vol.35 (6), p.751-770 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
7 |
Material Type: Artigo
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Demystifying the pH dependent conformational changes of human heparanase pertaining to structure–function relationships: an in silico approachNagarajan, Hemavathy ; Vetrivel, UmashankarJournal of computer-aided molecular design, 2018-08, Vol.32 (8), p.821-840 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
8 |
Material Type: Artigo
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Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysisTripathi, Shubhandra ; Srivastava, Gaurava ; Singh, Aastha ; Prakasham, A. P. ; Negi, Arvind S. ; Sharma, AshokJournal of computer-aided molecular design, 2018-04, Vol.32 (4), p.559-572 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
9 |
Material Type: Artigo
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Mutation effects of neuraminidases and their docking with ligands: a molecular dynamics and free energy calculation studyYang, Zhiwei ; Yang, Gang ; Zhou, LijunJournal of computer-aided molecular design, 2013-11, Vol.27 (11), p.935-950 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |
10 |
Material Type: Artigo
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Alchemical prediction of hydration free energies for SAMPLMobley, David L. ; Liu, Shaui ; Cerutti, David S. ; Swope, William C. ; Rice, Julia E.Journal of computer-aided molecular design, 2012-05, Vol.26 (5), p.551-562 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |