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

In-Silico discovery of Pediatric Acute-Myeloid-Leukemia (pAML) causing druggable molecular signatures highlighting their pathogenetic processes and therapeutic agents through single-cell RNA-Seq profile analysis

Md. Foysal Ahmed, Md. Al Noman, Md. Feroj Ahmed, Md. Abdul Latif, Md. Al Amin Pappu, Md. Shariful Islam, Md. Sanoar Hossain, Md. Bayazid Hossen, Md. Fahim Faysal, Md. Mehedi Hasan, Md. Nurul Haque Mollah

published 31 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Targeting MERTK tyrosine kinase: Virtual screening and molecular dynamics insights for anti-cancer drug development

Kashif Kifayat, Kamaljot Singh, Mahmood Khan, Dur E. Maknoon Razia, Sara Khan, Chengyong Dong, Liming Wang

published 30 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

A multi-epitope vaccine targeting a key virulence factor ClfA: An In-silico approach to combat Staphylococcus aureus infections

Md. Nipatul Hasan Nirob, Ive Sultana, Tawsif al Arian, MD. Sazidul Islam, Md Moniruzzzaman, Safia Jerin Nosi, Sajal Kumar Halder, Aparna Shil, Mahbubul Kabir Himel

published 24 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Exploration of African natural products as VP35 inhibitors to combat Marburg virus infection: Molecular docking, molecular dynamics, and quantum mechanical computations

Alaa H. M. Abdelrahman, Gamal A. H. Mekhemer, Peter A. Sidhom, Mohamed A. El-Tayeb, Shahzeb Khan, Mahmoud A. A. Ibrahim

published 24 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Curcumin attenuates LPS-induced inflammation in RAW 264.7 cells: A multifaceted study integrating network pharmacology, molecular docking, molecular dynamics simulation, and experimental validation

Xiaojing Gong, Dingshan Xue, Hongyan Meng, Bing Xie, Lihua Zhao, Chuanhui Zang, Jingjing Kong

published 23 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Discovery of C-12 dithiocarbamate andrographolide analogue as a novel antioxidant and α-glucosidase inhibitors: In vitro and in silico studies

Utid Suriya, Chanathip Duangtha, Thanchanok Dontricharoen, Paveena Yamanont, Sakonwan Kuhaudomlarp, Prawit Thitiyanuwat, Bodee Nutho, Patcharee Arsakhant, Rungnapha Saeeng, Noppawan Phumala Morales, Supachoke Mangmool, Sutharinee Likitnukul

published 22 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Computational structural studies of SGLT2-related polypharmacy

Aled Lloyd, Karl Austin-Muttitt, Jonathan G.L. Mullins

published 17 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Structure-guided discovery and characterization of novel FLT3 inhibitors for acute myeloid leukemia treatment

Bishal Budha, Gourab Basu Choudhury, Md. Shohag Hossain, Arjun Acharya

published 13 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

In-silico identification of host-key-genes associated with dengue-virus-infections highlighting their pathogenetic mechanisms and therapeutic agents

Md. Abdul Latif, Md. Al Noman, Reaz Ahmmed, Md. Sanoar Hossain, Md. Foysal Ahmed, Md. Al Amin Pappu, Md. Shariful Islam, Tasfia Noor, Md. Hadiul Kabir, Md. Nurul Haque Mollah

published 07 Oct 2025

Loading metrics information...

Metrics unavailable. Please check back later.

In vitro and molecular modeling insights into α-amylase inhibition by tamarind seed-derived trypsin inhibitor: Implications for hyperglycemic control

Larissa Aida Lemos de Souza, Caio Patrício de Souza Sena, Felipe Carlos de Macêdo Oliveira, Raphael Paschoal Serquiz, Ana Júlia Felipe Camelo Aguiar, Amanda Maria de Souza Nascimento, Ana Karoliny Xavier de Gois Silva, Rose de Paiva Chaves, Anna Beatriz Santana Luz, Thaís Souza Passos, Davi Serradella Vieira, Ana Heloneida de Araujo Morais

published 29 Sep 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Identification and 3D modeling of bioactive peptides from Lactobacillus brevis RAMULAB49 protein hydrolysate with in silico ERK1 phosphorylation inhibition activity targeting diabetic nephropathy

Reshma Mary Martiz, Ramith Ramu, Hemalatha Nambisan, Ameer Suhail, Mohammad Raish, Shashank M. Patil, Ashwini P., Mahesh B., Maciej Przybyłek, Piotr Bełdowski, Alina Sionkowska, Kefeng Li, Xijun Tang

published 22 Sep 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Structural stability-guided scaffold hopping and computational modeling of tankyrase inhibitors targeting colorectal cancer

Mohammed Merae Alshahrani

published 19 Sep 2025

Loading metrics information...

Metrics unavailable. Please check back later.

Resolution of physics and deep learning-based protein engineering filters: A case study with a lipase for industrial substrate hydrolysis

Spencer Gardiner, Peter Dollinger, Filip Kovacic, Jörg Pietruszka, Daniel H. Ess, Karl-Erich Jaeger, Gunnar F. Schröder, Dennis Della Corte

published 12 Sep 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"