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Biochemical simulations

Understanding the action of bamocaftor as a potential drug candidate against Cystic Fibrosis Transmembrane Regulator protein: A computational approach

Naisarg Patel, Samrat Sarkar, [ ... ], Sajitha Lulu Sudhakaran

Targeted modulation of MMP9 and GRP78 via molecular interaction and in silico profiling of Curcuma caesia rhizome metabolites: A computational drug discovery approach for cancer therapy

Mahek Desai, Soham Bhattacharya, [ ... ], Eloy Fernández Cusimamani

Consensus structure prediction of A. thaliana’s MCTP4 structure using prediction tools and coarse grained simulations of transmembrane domain dynamics

Sujith Sritharan, Raphaelle Versini, [ ... ], Antoine Taly

In silico identification of promising PD-L1 inhibitors from selected indian medicinal plants for treatment of triple negative breast cancer

Sk. Faisal Ahmed, Md. Shohel Hossain, [ ... ], Lamia Hasan Joarder Barsha

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

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