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Molecular dynamics

In-silico prediction of multi‑target mechanisms of Pinellia ternata phytochemicals in lung cancer: Evidence from a graph‑attention‑guided virtual screening and multi‑scale simulations

Guoqiang Bian, Yuanbin Zhang, [ ... ], Chenjun Hu

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations

Jian Zhang, Beibei Zhang, Haisong Feng, Chongxiao Sheng

Study on hydration characteristics and micromechanical properties of illite based on molecular dynamics

Mian Li, Zhangping Yan, [ ... ], Xin Tang

Sodium nitrite promotes atherosclerosis via IL-1β: Network toxicology and machine learning insights

HaoBo Yang, YunFeng Yu, [ ... ], WeiXiong Jian

An analysis method of local entropy changes from atomic fluctuations

Takafumi Ishii, Takashi Kojima, Yusuke Yasuda, Kazushi Fujimoto

Genomic and structural analysis of the endocannabinoid system in Moroccans: A novel CNR1 variant (V392A) impairs CB1 receptor stability

Hanane Abbou, Rihab Festali, [ ... ], Rachid Eljaoudi

Pharmacophore- and QSAR-guided discovery of natural product inhibitors targeting dehydrosqualene synthase in Staphylococcus aureus

Juliana Amorim, Santiago Ortega, [ ... ], Juan Carpio

In search of novel PD1 inhibitor from natural products by high-throughput virtual screening and molecular dynamics simulation

Neha Sharma, Abhijit Debnath, [ ... ], Rajesh Kumar Singh

Computational investigation of African natural products as Helicobacter pylori shikimate kinase inhibitors

Hari Ram Sharma Paudel

Effect of HIV-1 subtype-specific Tat protein polymorphisms on Tat-TAR interaction

Alnara Zhamalbekova, Mahmoud A. A. Ibrahim, Peter A. Sidhom, Syed Hani Abidi

Phytochemicals from Astragalus zederbaueri as Acetylcholinesterase Inhibitors for Alzheimer’s Therapy

Saman Asghar, Muhammad Umer Khan, [ ... ], Abida Khan

Network pharmacology and integrative bioinformatics analyses identify PDE1A as a key target of pirfenidone in idiopathic pulmonary fibrosis

Jing Wu, Haseeb Khaliq, [ ... ], Xue Yi

Identification of neuronatin as a SERCA2b regulin-like protein and assessment of its aggregation propensity via coarse grained simulations

Omar Ben Mariem, Lara Coppi, [ ... ], Maurizio Crestani

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