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Molecular dynamics

Computational prediction of the pathogenic variants of arachidonate 5-lipoxygenase activating protein using Molecular Dynamics simulation

Mohamed E. Elnageeb, Imadeldin Elfaki, [ ... ], Elham M. Alhathli

Whole exome sequencing reveals pathogenic variants in CNGA3, CACNA1F, and RPGRIP1 in consanguineous Pakistani families with diverse retinal phenotypes

Jahangir Khan Tareen, Hamid Khan, [ ... ], Hong-Tao Li

Performance and mechanism of waste engine oil in the regeneration of aged asphalt from different perspectives

Yi Wang, Jin Wang, [ ... ], Fayong Yang

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

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

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