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Biochemical simulations

Atomistic description of the OCTN1 recognition mechanism via in silico methods

Omar Ben Mariem, Luca Palazzolo, [ ... ], Ivano Eberini

The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation

Bejo Ropii, Maulidwina Bethasari, [ ... ], Muhammad Aziz

Computational investigation of cis-1,4-polyisoprene binding to the latex-clearing protein LcpK30

Aziana Abu Hassan, Marko Hanževački, Anca Pordea

AlphaFold2 modeling and molecular dynamics simulations of an intrinsically disordered protein

Hao-Bo Guo, Baxter Huntington, [ ... ], Rajiv Berry

Conformations of a highly expressed Z19 α-zein studied with AlphaFold2 and MD simulations

Niels Johan Christensen

Bioinformatics-driven discovery of novel EGFR kinase inhibitors as anti-cancer therapeutics: In silico screening and in vitro evaluation

Awwad A. Radwan, Fars Alanazi, Abdullah Al-Dhfyan

In silico study of alkaloids with quercetin nucleus for inhibition of SARS-CoV-2 protease and receptor cell protease

Ali Mohebbi, Marzieh Eskandarzadeh, Hanieh Zangi, Marzie Fatehi

Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach

Riya Dua, Tulika Bhardwaj, Irshad Ahmad, Pallavi Somvanshi

Synthesis, molecular docking analysis, molecular dynamic simulation, ADMET, DFT, and drug likeness studies: Novel Indeno[1,2-b]pyrrol-4(1H)-one as SARS-CoV-2 main protease inhibitors

Davood Gheidari, Morteza Mehrdad, Mohammad Bayat

Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation

A. K. M. Moyeenul Huq, Miah Roney, [ ... ], Saiful Nizam Tajuddin

Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses

Muhammad Farhan Sarwar, Afnan Zahra, [ ... ], Khursheed Muzammil

Boolean modeling of breast cancer signaling pathways uncovers mechanisms of drug synergy

Kittisak Taoma, Marasri Ruengjitchatchawalya, Monrudee Liangruksa, Teeraphan Laomettachit

Expanding the DNA editing toolbox: Novel lambda integrase variants targeting microalgal and human genome sequences

Jia Wei Siau, Asim Azhar Siddiqui, [ ... ], John F. Ghadessy

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