Advertisement

Browse Subject Areas

?

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

For more information about PLOS Subject Areas, click here.

Biochemical simulations

Exploration of effective pharmacological inhibitors for NS5 protein through computational approach: A strategy to combat the neglected Kyasanur forest disease virus

Sharanappa Achappa, Nayef Abdulaziz Aldabaan, [ ... ], Basheerahmed Abdulaziz Mannasaheb

Computational insights into flavonoids inhibition of dengue virus envelope protein: ADMET profiling, molecular docking, dynamics, PCA, and end-state free energy calculations

Amar Waiba, Anuraj Phunyal, [ ... ], Achyut Adhikari

SIMPROV: Provenance capturing for simulation studies

Andreas Ruscheinski, Anja Wolpers, [ ... ], Adelinde M. Uhrmacher

Development of a potential vaccine against Capripox virus implementing reverse vaccinology and pan-genomic immunoinformatics

Md. Mohaimenul Islam Tareq, Sattyajit Biswas, [ ... ], Md. Nazmul Hasan

A computational study exploring echinoderm-derived compounds for inhibition of aminoglycoside acetyltransferases

Abdullah R. Alanzi, Moneerah J. Alqahtani, Jawaher H. Alqahtani, Hattan A. Alharbi

Computational design and cheminformatics profiling of omeprazole derivatives for enhanced proton pump inhibition of potassium-transporting ATPase alpha chain 1

Mahmudul Hasan, Md. Ifteker Hossain, [ ... ], Monir Uzzaman

In Silico molecular docking and molecular dynamic simulation of transferrin coated Phenytoin loaded SLNs with molecular targets of epilepsy

Ahmad Zeb, Hussain Ali, [ ... ], Fawaz E. Alanazi

Multitarget inhibition of CDK2, EGFR, and tubulin by phenylindole derivatives: Insights from 3D-QSAR, molecular docking, and dynamics for cancer therapy

Khadijah M. Al-Zaydi, Soukayna Baammi, Mohamed Moussaoui

Linalool-based silver nanoconjugates as potential therapeutics for glioblastoma: in silico and in vitro insights

Hina Manzoor, Muhammad Umer Khan, [ ... ], Hamad M. Alkhtani

Multiscale computational evaluation of Vitex trifolia phytochemicals as VEGFR2 inhibitors for targeted breast cancer therapy

Arooj Fatima, Muhammad Umer Khan, [ ... ], Muhammad Ikram Ullah

In silico analysis of quorum sensing modulators: Insights into molecular docking and dynamics and potential therapeutic applications

Ali Alisaac

Aldo-keto reductase family 1 member C3 (AKR1C3) gene polymorphism (rs12529) is associated with breast cancer in Bangladeshi population: A case-control study and computational investigation

Md. Akeruzzaman Shaon, Farzana Ansari, [ ... ], Md. Zakir Hossain Howlader

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

Advertisement

Create a weekly email alert for: Biochemical simulations

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