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Molecular dynamics

Cannabidiol binding and negative allosteric modulation at the cannabinoid type 1 receptor in the presence of delta-9-tetrahydrocannabinol: An In Silico study

Hery Chung, Angélica Fierro, C. David Pessoa-Mahana

published 23 Jul 2019

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A structural model of the human serotonin transporter in an outward-occluded state

Eva Hellsberg, Gerhard F. Ecker, Anna Stary-Weinzinger, Lucy R. Forrest

published 28 Jun 2019

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In silico analysis of PFN1 related to amyotrophic lateral sclerosis

Gabriel Rodrigues Coutinho Pereira, Giovanni Henrique Almeida Silva Tellini, Joelma Freire De Mesquita

published 19 Jun 2019

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Molecular dynamics simulation of aluminium binding to amyloid-β and its effect on peptide structure

Matthew Turner, Shaun T. Mutter, Oliver D. Kennedy-Britten, James A. Platts

published 11 Jun 2019

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Identification of inhibitors of an unconventional Trypanosoma brucei kinetochore kinase

Leah S. Torrie, Fabio Zuccotto, David A. Robinson, David W. Gray, Ian H. Gilbert, Manu De Rycker

published 31 May 2019

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Structural analysis of Cytochrome P450 BM3 mutant M11 in complex with dithiothreitol

Karla Frydenvang, Marlies C. A. Verkade-Vreeker, Floor Dohmen, Jan N. M. Commandeur, Maria Rafiq, Osman Mirza, Flemming Steen Jørgensen, Daan P. Geerke

published 24 May 2019

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Different modes of barrel opening suggest a complex pathway of ligand binding in human gastrotropin

Zita Harmat, András L. Szabó, Orsolya Tőke, Zoltán Gáspári

published 10 May 2019

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In silico identification of genetic mutations conferring resistance to acetohydroxyacid synthase inhibitors: A case study of Kochia scoparia

Yan Li, Michael D. Netherland, Chaoyang Zhang, Huixiao Hong, Ping Gong

published 07 May 2019

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Identification of GCC-box and TCC-box motifs in the promoters of differentially expressed genes in rice (Oryza sativa L.): Experimental and computational approaches

Gopal Kumar Prajapati, Bharati Pandey, Awdhesh Kumar Mishra, Kwang-Hyun Baek, Dev Mani Pandey

published 26 Apr 2019

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Structural and molecular basis of angiotensin-converting enzyme by computational modeling: Insights into the mechanisms of different inhibitors

Li Fang, Mingxian Geng, Chunlei Liu, Ji Wang, Weihong Min, Jingsheng Liu

published 18 Apr 2019

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In silico analysis of the V66M variant of human BDNF in psychiatric disorders: An approach to precision medicine

Clara Carolina Silva De Oliveira, Gabriel Rodrigues Coutinho Pereira, Jamile Yvis Santos De Alcantara, Deborah Antunes, Ernesto Raul Caffarena, Joelma Freire De Mesquita

published 18 Apr 2019

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MAW point mutation impairs H. Seropedicae RecA ATP hydrolysis and DNA repair without inducing large conformational changes in its structure

Wellington C. Leite, Renato F. Penteado, Fernando Gomes, Jorge Iulek, Rafael M. Etto, Sérgio C. Saab, Maria B. R. Steffens, Carolina W. Galvão

published 18 Apr 2019

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Drug-induced activation of integrin alpha IIb beta 3 leads to minor localized structural changes

Una Janke, Martin Kulke, Ina Buchholz, Norman Geist, Walter Langel, Mihaela Delcea

published 12 Apr 2019

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