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

Drug delivery process simulation—Quantifying the conformation dynamics of paclitaxel and cremophor EL

Mafiz Uddin, Dennis Coombe

published 12 May 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Unraveling potential EGFR kinase inhibitors: Computational screening, molecular dynamics insights, and MMPBSA analysis for targeted cancer therapy development

Muhammad Naseem Khan, Umar Farooq, Aneela Khushal, Tanveer A. Wani, Seema Zargar, Sara Khan

published 09 May 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Anti-cancer activity elucidation of geissolosimine as an MDM2-p53 interaction inhibitor: An in-silico study

Md. Al-Amin, Rehnuma Tanjin, Md. Rasul Karim, Jannatul Mawa Etee, Ayesha Siddika, Nafisa Akter, Md. Helal Uddin, Ratul Mahmud, Tasfia Saffat, Md. Faruk Hossen, Samira Idris Mowlee, Elmu Kabir Rafa, Sumi Akter

published 08 May 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Protective function of the voltage-gated potassium channel Kv11.3 in a mouse model of cardiac ischemia/reperfusion injury

Hayato Sasaki, Kazuki Otake, Kazuki Takeda, Karin Tesaki, Eiki Takahashi, Jumpei Yasuda, Shizukaze Matsuda, Ayumu Kawasaki, Masaki Watanabe, Kosuke Otani, Muneyoshi Okada, Masakazu Sekijima, Hideyuki Yamawaki, Nobuya Sasaki

published 07 May 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Virtual screening and molecular dynamics simulation study of ATP-competitive inhibitors targeting mTOR protein

Mei-Yu Jin, Hao Yu, Qiong Deng, Zhu Wang, Jie-Yan Wang, Hao-Long Li, Hui Liang

published 05 May 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Mechanistic insights into Alpha-Synuclein binding to P2RX7: A molecular dynamic and docking study

Mukesh Kumar, Kanchan Singh, Jayant Joshi, Shreya Sharma, Amit Kumar, Karuna Irungbam, Manish Mahawar, Mohini Saini

published 02 May 2025

Loading metrics information...

Metrics unavailable. Please check back later.

In silico studies provide new structural insights into trans-dimerization of β₁ and β₂ subunits of the Na⁺, K⁺-ATPase

Gema Ramírez-Salinas, Liora Shoshani, Jorge L. Rosas-Trigueros, Christian Sosa Huerta, Marlet Martínez-Archundia

published 29 Apr 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Molecular simulation-based investigation of thiazole derivatives as potential LasR inhibitors of Pseudomonas aeruginosa

Snigdha Bhardwaj, Kandasamy Nagarajan, Halima Mustafa Elagib, Sadaf Anwar, Mohammad Zeeshan Najm, Tulika Bhardwaj, Mohd Adnan Kausar

published 22 Apr 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Induction of zinc conjugated with Doxorubicin for the prevention of aggregating β-catenin in the Wnt signaling pathway investigated through computational approaches

Gomathi Rajagopal, Balajee Ramachandran, Paradesi Deivanayagam, Venkatesan Srinivasadesikan, Boomi Pandi, Saravanan Muthupandian, Rajamanikandan Sundarraj, Goyitom Gebremedhn Gebru

published 07 Apr 2025

Loading metrics information...

Metrics unavailable. Please check back later.

SMND-309 activates Nrf2 signaling to alleviate acetaminophen-induced hepatotoxicity and oxidative stress

Yao Dong, Ru Jia, Yujie Jiang, Qing Li, Lei Wang, Wensi Ding, Rui Yan, Yujie Qiu, Zhengjie Shi, Wenying Liu, Jing Wang, Sen Xu, Na Li

published 31 Mar 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Integration of metabolomics and chemometrics with in-silico and in-vitro approaches to unravel SARS-Cov-2 inhibitors from South African plants

Karabo Maselepe Makoana, Clarissa Marcelle Naidoo, Muhammad Sulaiman Zubair, Mmei Cheryl Motshudi, Nqobile Monate Mkolo

published 26 Mar 2025

Loading metrics information...

Metrics unavailable. Please check back later.

The study on the adsorption characteristics of anthracite under different temperature and pressure conditions

Danan Zhao, Xiaofei Ke, Mincong Huang, Wenchang He, Mingyu Tong, Baihong Chen, Qu Du

published 11 Mar 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Synthesis, antibacterial activity, in silico ADMET prediction, docking, and molecular dynamics studies of substituted phenyl and furan ring containing thiazole Schiff base derivatives

Md. Din Islam, Joyanta Kumar Saha, Sumita Saznin Marufa, Tanmoy Kumar Kundu, Ismail Hossain, Hiroshi Nishino, Mohammad Sayed Alam, Md. Aminul Haque, Mohammad Mostafizur Rahman

published 10 Mar 2025

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"