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Molecular dynamics

Targeting the cyclin D/CDK4 Axis to unlock new therapeutic approaches to enhance cancer treatment

Ibrahim Khater, Aaya Nassar

Characterization of multi-targeted insulin-mimetic antidiabetic peptides using in silico approaches

Anas Bilal, Ghulam Mustafa

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

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

Whole exome sequencing reveals pathogenic variants in CNGA3, CACNA1F, and RPGRIP1 in consanguineous Pakistani families with diverse retinal phenotypes

Jahangir Khan Tareen, Hamid Khan, [ ... ], Hong-Tao Li

Performance and mechanism of waste engine oil in the regeneration of aged asphalt from different perspectives

Yi Wang, Jin Wang, [ ... ], Fayong Yang

Understanding the action of bamocaftor as a potential drug candidate against Cystic Fibrosis Transmembrane Regulator protein: A computational approach

Naisarg Patel, Samrat Sarkar, [ ... ], Sajitha Lulu Sudhakaran

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