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Molecular dynamics

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

Anas Bilal, Ghulam Mustafa

published 19 Aug 2025

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

Fuming Liu, Aoyun Qi

published 12 Aug 2025

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

Yongchao Zhu, Na Li, Lijuan Sun, Baolin Wang, Yanlong Gao, Songtao Li

published 11 Aug 2025

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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

published 08 Aug 2025

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

Krzysztof Mularski, Dawid Makalowski, Marcin Okonek, Daria Glebowska, Mateusz Swiercz, Karol Kamel, Jacek Blazewicz, Maciej Antczak, Aleksandra Swiercz

published 06 Aug 2025

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

Fatema Amatur Rahman, Imin Wushur, Ida Kristine Østnes Hansen, Tor Haug, Klara Stensvåg, Bibek Chaulagain, Tra-Mi Nguyen, Olayiwola Adedotun Adekoya, Nabin Malla, Jan-Olof Winberg, Ingebrigt Sylte

published 01 Aug 2025

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

Emira Noumi, Mejdi Snoussi, Nouha Bouali, Mamdouh M. Alshammari, Hisham N. Altayb, Muhammad Afzal, Vincenzo De Feo

published 31 Jul 2025

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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., Ashika Tamang, Manila Poudel, Nirmal Parajuli, Aakar Shrestha, Timila Shrestha, Samjhana Bharati, Binita Maharjan, Bishnu P. Marasini, Jhashanath Adhikari Subin

published 30 Jul 2025

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

Mohamed E. Elnageeb, Imadeldin Elfaki, Gad Allah Modawe, Abdelrahman Osman Elfaki, Othman R. Alzahrani, Hytham A. Abuagla, Hayam A. Alwabsi, Adel I. Alalawy, Mohammad Rehan Ajmal, Elsiddig Idriss Mohamed, Hussein Eledum, Syed Khalid Mustafa, Elham M. Alhathli

published 30 Jul 2025

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

Jahangir Khan Tareen, Hamid Khan, Shamsul Ghani, Saeed Khan, Bakhtawar Khan, Yurong Wu, Muhammad Ajmal Khan, Syed Shahab Ud Din Shah, Abrar Hussain, Mubin Mustafa Kiyani, Shahid Bashir, Atta Ur Rehman, Muhammad Imran Shabbir, Hong-Tao Li

published 30 Jul 2025

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

Yi Wang, Jin Wang, Wei Cui, Hongwei Wang, Fan Zhang, Fayong Yang

published 24 Jul 2025

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

Naisarg Patel, Samrat Sarkar, Bala Murali V M, Ishan Kashyap, Premkumar Thiruselvam, Vino Sundararajan, Sajitha Lulu Sudhakaran

published 23 Jul 2025

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Consensus structure prediction of A. thaliana’s MCTP4 structure using prediction tools and coarse grained simulations of transmembrane domain dynamics

Sujith Sritharan, Raphaelle Versini, Jules D Petit, Emmanuelle E Bayer, Antoine Taly

published 15 Jul 2025

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