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Molecular dynamics

Structure-based identification of small-molecule inhibitors that target the DIII domain of the Dengue virus glycoprotein E pan-serotypically

Prakhar Agrawal, Hemant Arya, Ganesan Senthil Kumar

Bioinformatics design of peptide binding to the human cardiac troponin I (cTnI) in biosensor development for myocardial infarction diagnosis

Muhammad Miftah Jauhar, Filasta Rachel Damairetha, [ ... ], Isa Anshori

A computational and machine learning approach to identify GPR40-targeting agonists for neurodegenerative disease treatment

Arif Jamal Siddiqui, Riadh Badraoui, [ ... ], Mohd Adnan

Calculated hydration free energies become less accurate with increases in molecular weight

Stefan M. Ivanov

Cu(II)-tyrosinase enzyme catalyst mediated synthesis of mosquito larvicidal active pyrazolidine-3,5-dione derivatives with molecular docking studies and their ichthyotoxicity analysis

Velmurugan Loganathan, SurendraKumar Radhakrishnan, [ ... ], Akbar Idhayadhulla

Metadynamics simulations reveal mechanisms of Na⁺ and Ca²⁺ transport in two open states of the channelrhodopsin chimera, C1C2

Lindsey A. Prignano, Mark J. Stevens, [ ... ], Robert E. Dempski

Exploration of alpha-glucosidase inhibitors: A comprehensive in silico approach targeting a large set of triazole derivatives

Oussama Abchir, Meriem Khedraoui, [ ... ], Samir Chtita

Network analysis retrieving bioactive compounds from Spirulina (Arthrospira platensis) and their targets related to systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

Taenia solium TAF6 and TAF9 bind to a downstream promoter element present in the Tstbp1 gene core promoter

Oscar Rodríguez-Lima, Ponciano García-Gutiérrez, [ ... ], Abraham Landa

Unveiling the anti-obesity potential of Kemuning (Murraya paniculata): A network pharmacology approach

Rizka Fatriani, Firda Agustin Kartika Pratiwi, [ ... ], Wisnu Ananta Kusuma

AlphaFold-SFA: Accelerated sampling of cryptic pocket opening, protein-ligand binding and allostery by AlphaFold, slow feature analysis and metadynamics

Shray Vats, Raitis Bobrovs, Pär Söderhjelm, Soumendranath Bhakat

Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations

Gamal A. Mohamed, Hossam M. Abdallah, [ ... ], Abdulrahim A. Alzain

Substitution of acidic residues near the catalytic Glu131 leads to human HYAL1 activity at neutral pH via charge-charge interactions

Tu Anh Nguyen, Trang Hoang, [ ... ], ChangWoo Lee

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