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Computational chemistry

Mechanism for the photodegradation of 9,10-dibutoxyanthracene in the presence of air

Ryotaro Seto, Arisa Sato, [ ... ], Hiroaki Gotoh

Sim2Ls: FAIR simulation workflows and data

Martin Hunt, Steven Clark, [ ... ], Alejandro Strachan

Ameliorations in dyslipidemia and atherosclerotic plaque by the inhibition of HMG-CoA reductase and antioxidant potential of phytoconstituents of an aqueous seed extract of Acacia senegal (L.) Willd in rabbits

Jaykaran Charan, Priyanka Riyad, [ ... ], Anil Panwar

Human IL-2Rɑ subunit binding modulation of IL-2 through a decline in electrostatic interactions: A computational and experimental approach

Arezoo Beig Parikhani, Kowsar Bagherzadeh, [ ... ], Mahdi Behdani

RETRACTED: Dynamics of natural product Lupenone as a potential fusion inhibitor against the spike complex of novel Semliki Forest Virus

Nobendu Mukerjee, Anubhab Das, [ ... ], Muhanna K. Al-Muhanna

Identification of potential interleukin-8 inhibitors acting on the interactive site between chemokine and CXCR2 receptor: A computational approach

Thi-Thuy-Nga Tran, Que-Huong Tran, [ ... ], Khac-Minh Thai

Network pharmacology analysis and molecular docking to unveil the potential mechanisms of San-Huang-Chai-Zhu formula treating cholestasis

Binbin Liu, Jie Zhang, Lu Shao, Jiaming Yao

Reconstruction of the unbinding pathways of noncovalent SARS-CoV and SARS-CoV-2 3CLpro inhibitors using unbiased molecular dynamics simulations

Fereshteh Noroozi Tiyoula, Hassan Aryapour

A network pharmacology approach to explore active compounds and pharmacological mechanisms of a patented Chinese herbal medicine in the treatment of endometriosis

Yan Wu, Yuhang Zhu, [ ... ], Fan Qu

Elucidating the material basis and potential mechanisms of Ershiwuwei Lvxue Pill acting on rheumatoid arthritis by UPLC-Q-TOF/MS and network pharmacology

Chuan Liu, Fangfang Fan, [ ... ], Ya Tu

A proximity-based in silico approach to identify redox-labile disulfide bonds: The example of FVIII

Andrea Arsiccio, Clive Metcalfe, [ ... ], Carmen Coxon

Lateral access mechanism of LPA receptor probed by molecular dynamics simulation

Rieko Suenaga, Mizuki Takemoto, [ ... ], Osamu Nureki

Selected by bioinformatics and molecular docking analysis, Dhea and 2–14,15-Eg are effective against cholangiocarcinoma

Lei Qin, Jun Kuai, [ ... ], Guangpeng Li

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