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Molecular dynamics

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

Coarse-grained molecular dynamics investigation on the interaction between κ- and β-casein aggregates and curcumin

Jian Gao, Rong Dong, [ ... ], Ye-Wang Zhang

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

C1-linker region of PARG1 RhoGAP promotes the catalytic recognition fold of RhoA substrate

Zen Kouchi, Masaki Kojima

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

Computer-aided discovery of dual-target compounds for Alzheimer’s from ayurvedic medicinal plants

Mohibullah Shah, Sadia Pervaiz, [ ... ], Mohamed A.O. Abdelfattah

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

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

Design, synthesis, in-vivo, and in-silico studies of 1,2,3-triazole tethered derivatives of morphine as novel anti-nociceptive agents

Faeze Nourmandipour, Reihane Emadi, [ ... ], Mehrdad Faizi

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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