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Computational chemistry

Curcumin inhibits ferroptosis through dessuccinylation of SIRT5-associated ACSL4 protein, and plays a chondroprotective role in osteoarthritis

Yong Xu, Yongxia Li, [ ... ], Xiaojian Ye

Gout management: Patent analytics and computational drug design explores URAT1 inhibitors landscape

Jiaxin Zhang, Liang Hong, [ ... ], Jing Zhao

Computationally accelerated identification of P-glycoprotein inhibitors

Lauren A. McCormick, James W. McCormick, [ ... ], Pia D. Vogel

Study of factors affecting the blend of virgin and aged asphalt binder based on molecular dynamics simulation

Fuming Liu, Aoyun Qi

Atomistic study on mechanical properties of Al matrix composite with different combining forms of reinforcements

Yongchao Zhu, Na Li, [ ... ], Songtao Li

In Silico identification and modelling of FDA-approved drugs targeting T-type calcium channels

Pedro Fong, Susana Roman Garcia, Melanie I. Stefan, David C. Sterratt

ProProtein: A platform for fully automated identification of 3D structure fluctuations in MD simulation trajectories

Krzysztof Mularski, Dawid Makalowski, [ ... ], Aleksandra Swiercz

Interactions of substrates and phosphinyl containing inhibitors with bacterial and human zinc proteases

Fatema Amatur Rahman, Imin Wushur, [ ... ], Ingebrigt Sylte

Machine learning combining external validation to explore the immunopathogenesis of diabetic foot ulcer and predict therapeutic drugs

Zhongwen Lu, Na An, [ ... ], Zhaojun Chen

Transcriptome combined single-cell sequencing explores molecular mechanisms of ANGPTL4 in sepsis-induced acute lung injury

Ying Qi, Changqi Zhou, Bing Chen

Structure-based virtual screening, molecular docking, and MD simulation studies: An in-silico approach for identifying potential MBL inhibitors

Emira Noumi, Mejdi Snoussi, [ ... ], Vincenzo De Feo

Evaluating the inhibitory efficacy of Oxalis phytocompounds on monoamine oxidase B: An integrated approach targeting age related neurodegenerative diseases through molecular docking and dynamics simulations

Ram Lal (Swagat) Shrestha, Shiva M. C., [ ... ], Jhashanath Adhikari Subin

Computational prediction of the pathogenic variants of arachidonate 5-lipoxygenase activating protein using Molecular Dynamics simulation

Mohamed E. Elnageeb, Imadeldin Elfaki, [ ... ], Elham M. Alhathli

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