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

Identification and prioritization of novel therapeutic candidates against glutamate racemase from Klebsiella pneumoniae

Ankit Kumar, Farah Anjum, [ ... ], Rashmi Prabha Singh

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

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, [ ... ], Goyitom Gebremedhn Gebru

Fracture-healing effects of Rhizoma Musae ethanolic extract: An integrated study using UHPLC-Q-Exactive-MS/MS, network pharmacology, and molecular docking

Jian Zhang, Wanyan Shen, [ ... ], Lina Luo

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, [ ... ], Xijun Tang

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, [ ... ], Ana Heloneida de Araujo Morais

Computational repurposing of approved drugs targeting KRAS G12D and EGFR for colorectal cancer therapy

Walaa Ibraheem, Fatima Alsheikh, [ ... ], Mohamed El-Tanani

Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations

Stève-Jonathan Koyambo-Konzapa, Berthelot S. D. Ramlina Vamhindi, [ ... ], Mahmoud A. A. Ibrahim

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

Ubair Aziz, Ishrat Jabeen

Computational structural studies of SGLT2-related polypharmacy

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

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

Kashif Kifayat, Kamaljot Singh, [ ... ], Liming Wang

Correlation analysis between micro and macro indicators of high modulus modified asphalt for asphalt pavement

Jiarong Wang, Zhengqi Zhang, Zhongnan Tian

System biology and network-based approach to identify the therapeutic signatures and potential inhibitors against polycystic lipomembranous osteodysplasia with Sclerosing Leukoencephalopathy

Bayan T. Bokhari, Alaa M. Saleh, [ ... ], Alaa Abdulaziz Eisa

Advertisement

Create a weekly email alert for: Molecular dynamics

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