Advertisement

Browse Subject Areas

?

Click through the PLOS taxonomy to find articles in your field.

For more information about PLOS Subject Areas, click here.

Molecular dynamics

Identifying potential inhibitors for wild-type EGFR tyrosine kinase through a cross-talk pathway strategy and an in-silico drug repurposing method

Dorra Abdelmalek, Kawther Bedchich, Fahmi Smaoui, Salim Kraiem, Mohamed Ali Mosrati, Mohamed Sami Aifa

published 22 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations

Muhammad Afaq Tahir, Tahir Ali Chohan, Aisha Qayyum, Abdullah Yahya Abdullah Alzahrani, Abdullah R. Alzahrani, Zia Ur Rehman, Abida Khan, Khuram Ashfaq

published 22 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Antioxidant, antibacterial, in vitro, and in silico α-glucosidase inhibition activities and chemical profiling of Usnea cornuta Korb

Deepa Karki, Anuraj Phunyal, Tika Ram Lamichhane, Deepika Karki, Achyut Adhikari

published 12 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor

Ali Sultan Khazaal Nazal, Amjed Majid Rashid Alrashedi, Lamia Abdultef Risan Al-Iessa, Mustafa Abdulkadhim Hussein Ali Rabeea

published 12 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Integrative computational analysis of plant-derived flavonoids as inhibitors of Listeriolysin O and Internalin A in Listeria monocytogenes

Shahadul Hassan Sourav, Noimul Hasan Siddiquee, Rahnuma Tabassum, Lamia Islam, Syed Kashif Zaidi, Mohammad Sharif Uddin, Sumita Rani Saha, Imam Hossain

published 09 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Biochemical and antidiabetic properties of Elaeocarpus angustifolius Blume: In vitro, In vivo, and In silico insights

Sabina Panth, Rojina Devkota, Amar Waiba, Tika Ram Lamichhane, Prajwal Acharya, Begum Rokeya, Amit Jaisi, Achyut Adhikari

published 08 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Size-dependent mechanical performance and defect sensitivity in T4,4,4-graphyne nanosheets: A comprehensive multi-parameter investigation

Yanping Fu, Linlin Zhang, Jie Zhang

published 05 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Atomistic insight into Al-Mg friction stir welding process via molecular dynamics simulation

Van-Thuc Nguyen, Van Huong Hoang, Thanh Tan Nguyen, Tran Ngoc Thien, Xuan-Tien Vo, Van Thanh Tien Nguyen

published 04 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

In silico characterization of bioactive phytochemicals as antivirals targeting the reovirus σ1 protein for inhibiting σ1-mediated host cell entry

Eitu Dey, Shipon Dey, Leu Nandi, Sayed Huzaifa Mumit, Refatul Arfat, Saifur Rahman Saif, Md. Monirul Islam

published 03 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Comparative unfolding of the Trp-cage miniprotein in anionic and cationic surfactants

Osita Sunday Nnyigide, Haewon Byeon, Uchenna Esther Okpete

published 03 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

In silico pharmacological analysis of Tinospora cordifolia compounds targeting African swine fever virus B175L

Kasuni Karunarathne, Saumya Poorni, Nethra Jayampathi, Hasitha Dhananjaya, Anju Hasintha, Malinda Hulugalla, Thilini A.N. Mahakapuge, Nadeeka Nethmini, Naveed Iqbal, Barana Jayawardana, Lakmal Ranathunga

published 03 Jun 2026

Loading metrics information...

Metrics unavailable. Please check back later.

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, Yuanhao Shen, Pengcheng Xiao, Daifeng Zhang, Jiadong Xie, Xiong Li, Duo Chen, Kongfa Hu, Chenjun Hu

published 18 May 2026

Loading metrics information...

Metrics unavailable. Please check back later.

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

published 14 May 2026

Loading metrics information...

Metrics unavailable. Please check back later.

Advertisement

Create a weekly email alert for: Molecular dynamics

You can change these options by clicking profile then "Alerts and Notifications"