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 investigation of novel Plasmodium Falciparum glycogen synthase kinase (pfGSk3β) inhibitors for the treatment of malaria infection

Kassim Folorunsho Adebambo, Sara Otify

Forced oscillation response of the dynamic surface tension of molten titanium

Zhiyong Yu, Wenjun Li, [ ... ], Boxue Song

Rational design of novel Plasmodium falciparum glutamyl-tRNA synthetase inhibitors for the development of next-generation antimalarial drugs

Wesam Nofal

Computational identification of novel SIRT4 inhibitors for diabetic nephropathy using pharmacophore modeling, molecular simulations, and DFT calculations

Wenxiang He, Jianwu Chen

Unveiling of phosphodiesterase-5 hot residues binding to xanthine derivatives for erectile dysfunction therapy: A computational drug repurposing approach

Amin O. Elzupir, Sondos A. J. Almahmoud

Structural and immunological impacts of TOLLIP nsSNPs: A computational biology approach to drug discovery and immune system modulation

Obaid Habib, Saqib Ishaq, [ ... ], Qurban Ali

Comprehensive analysis of effect of high-acid-value waste cooking oil on adhesion between aged asphalt and aggregates

Zhiyu Wang, Qiang Pei, [ ... ], Shaoqi Kong

Dynamic behavior of suspending nanodroplets with coming nanodroplets on solid surfaces: A molecular dynamics study

Liwei Sun, Xiaochun Pan, Jiachao Gu, Baocheng Zhan

Exposure to volatile organic compounds increases the risk of sarcopenia: Insights into association and mechanism

Maosheng Yang, Hanbin Wang, Wenlong Huang, Yi Li

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. Nurul Haque Mollah

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

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

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, [ ... ], Mahbubul Kabir Himel

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, [ ... ], Mahmoud A. A. Ibrahim

Advertisement

Create a weekly email alert for: Molecular dynamics

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