Advertisement

Browse Subject Areas

?

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

For more information about PLOS Subject Areas, click here.

Free energy

Mutation-induced structural and dynamic perturbations at the IL-17A–IL-17RA interface: Therapeutic insights from multi-replicate molecular dynamics simulations

Afsheen Razzaq, Madiha Sardar, [ ... ], Zaheer Ul-Haq

Unveiling Molecular Basis of Terminalia chebula in Modulating the AGE-RAGE-PRKCB Axis in Diabetic Nephropathy: Integrative Network Pharmacology and Computational Study

S. M. Riaduzzaman Niaz, Sumaia Jannat, Sheikh Abdullah Al Ashik, Md. Khairul Islam

High-throughput thermodynamic fingerprinting of protein–ligand interactions by DNA-directed focal molography

John Oehninger, Simona Notova, Andreas Frutiger

Structure-based discovery of a novel Granzyme A (GZMA) inhibitor for autism spectrum disorder through integrative transcriptomics, virtual screening, and long-timescale molecular dynamics simulations

Metab Alharbi, Abdulrahman Alshammari, [ ... ], Talal Alshammari

An immunoinformatics-driven multiepitope subunit vaccine targeting Oropouche virus: Molecular docking, immune and dynamics simulation approaches

Jwel Sharma, Ahmad Abdullah Mahdeen

A dual-functional antiviral and anticancer peptide to target intricate host-pathogen interacting proteins of human papillomavirus associated with head and neck cancer

Gayathri Ashok, Soumyadip Ghosh, [ ... ], Anand Anbarasu

3D CNN-CVAE and LSTM-guided de novo design of rotigotine derivatives targeting dopamine D1 and D3 receptors in restless legs syndrome

Sinan Eliaçık, Nouman Ali

Identification of flavonoids from natural products against hyperlipidaemia through computational approaches

Nurnazira Hanis Mustaffar Kamal, Nurul Azira Ismail, Ernie Zuraida Ali

Identification of new fucosyltransferase-8 inhibitors: An integrated biochemical, biophysical, and computational approach

Muhammad Awais, Noor Rahman, [ ... ], Humaira Zafar

FABP5 regulates an immunosuppressive microenvironment in hepatocellular carcinoma through the NF-κB/PD-L1 axis

Rui An, Shibing Hou, [ ... ], Danping Huang

Co-evolution of RcsD and RcsF shapes signal transduction in the enterobacteriaceae Rcs system

Abdelraouf O. Dapour, Moustafa Shehata, Rania Siam, Nahla A. Hussein

All-atom molecular dynamics simulation of Cyclophilin A in complex with Sanglifehrin A

Zahra Aliabadi, Alireza Mohebbi

Mechanistic inhibition of herpes simplex virus-1 UL21 immune-evasion function by natural-product scaffolds: A multi-tier docking, dynamics, and energetic profiling approach

Muhammad Suleman, Imtiaz Ali, [ ... ], Hadi M. Yassine

Advertisement

Create a weekly email alert for: Free energy

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