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Molecular dynamics

In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications

Ali Alisaac

Aldo-keto reductase family 1 member C3 (AKR1C3) gene polymorphism (rs12529) is associated with breast cancer in Bangladeshi population: A case-control study and computational investigation

Md. Akeruzzaman Shaon, Farzana Ansari, [ ... ], Md. Zakir Hossain Howlader

KIFC1 inhibition: Exploring the potential of propolis-derived small molecules for targeting cancer progression through in silico analysis

Muhammad Bilal Azmi, Simran Kumari, [ ... ], Shamim Akhtar Qureshi

Probing the binding hypothesis of Smad3 modulators by molecular dynamic simulations for Atherosclerosis Cardiovascular Disease (ASCVD)

Ubair Aziz, Ishrat Jabeen

Molecular insights into the role of Estrogen Receptor Beta in Ecdysterone Mediated Anabolic Activity

Syeda Sumayya Tariq, Madiha Sardar, [ ... ], Zaheer Ul-Haq

Targeted drug screening for autism based on Cav1.2 calcium ion channel

Chao Liu

Essential oil-derived compounds target core fatigue-related genes: A network pharmacology and molecular Docking approach

Gyaltsen Dakpa, Yu-Ting Chiang, [ ... ], Sheng-Yang Wang

Binding of transmissible gastroenteritis virus and porcine respiratory coronavirus to human and porcine aminopeptidase N receptors as an indicator of cross-species transmission

Mykyta Peka, Viktor Balatsky

Temperature dependence of adhesive friction properties of rubber asphalt mortar and its mechanism of action

Yuan Du, Ning Li, [ ... ], Xinyuan Liu

Investigation of the inhibitory potential of secondary metabolites isolated from Fernandoa adenophylla against Beta-glucuronidase via molecular docking and molecular dynamics simulation studies

Abdur Rauf, Rahaf Ajaj, [ ... ], Dorota Formanowicz

2D-QSAR-guided design of potent carbamate-based inhibitors of acetylcholinesterase

Meriem Khedraoui, El Mehdi Karim, [ ... ], Samir Chtita

Integrating in vitro and in silico approaches for exploring antidiabetic potential of dimethyl and thiomethyl indolinone derivatives

Kashif Ali, Ahmed A. Elhenawy, [ ... ], Rahul G. Ingle

Design, optimization, and ADMET evaluation of S11a-0000168202: A promising LIMK1 inhibitor for gastric cancer treatment

Guojun Li, Jionghuang Chen, Rui Chen, Weihua Yu

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