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Computational chemistry

Identification of inhibitors of an unconventional Trypanosoma brucei kinetochore kinase

Leah S. Torrie, Fabio Zuccotto, [ ... ], Manu De Rycker

Identification, structure-activity relationship and in silico molecular docking analyses of five novel angiotensin I-converting enzyme (ACE)-inhibitory peptides from stone fish (Actinopyga lecanora) hydrolysates

Shehu Muhammad Auwal, Najib Zainal Abidin, [ ... ], Nazamid Saari

Molecular mechanisms involved in drug-induced liver injury caused by urate-lowering Chinese herbs: A network pharmacology study and biology experiments

Fan Li, Yi-Zhu Dong, [ ... ], Bing Zhang

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

Karla Frydenvang, Marlies C. A. Verkade-Vreeker, [ ... ], Daan P. Geerke

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

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

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

Yan Li, Michael D. Netherland, [ ... ], Ping Gong

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, [ ... ], Dev Mani Pandey

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

Li Fang, Mingxian Geng, [ ... ], Jingsheng Liu

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, [ ... ], Joelma Freire De Mesquita

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, [ ... ], Carolina W. Galvão

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

Una Janke, Martin Kulke, [ ... ], Mihaela Delcea

Sparsification of long range force networks for molecular dynamics simulations

Peter Woerner, Aditya G. Nair, Kunihiko Taira, William S. Oates

Pharmacological and molecular dynamics analyses of differences in inhibitor binding to human and nematode PDE4: Implications for management of parasitic nematodes

Kevin D. Schuster, Mohammadjavad Mohammadi, [ ... ], Rick H. Cote

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