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Molecular dynamics

Homology Modeling of Dopamine D₂ and D₃ Receptors: Molecular Dynamics Refinement and Docking Evaluation

Chiara Bianca Maria Platania, Salvatore Salomone, [ ... ], Claudio Bucolo

Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase

Ji-Long Zhang, Qing-Chuan Zheng, Zheng-Qiang Li, Hong-Xing Zhang

Analysing the Effect of Mutation on Protein Function and Discovering Potential Inhibitors of CDK4: Molecular Modelling and Dynamics Studies

Nagasundaram N, Hailong Zhu, [ ... ], Luonan Chen

Prospecting for Novel Plant-Derived Molecules of Rauvolfia serpentina as Inhibitors of Aldose Reductase, a Potent Drug Target for Diabetes and Its Complications

Shivalika Pathania, Vinay Randhawa, Ganesh Bagler

Computational Analysis of KRAS Mutations: Implications for Different Effects on the KRAS p.G12D and p.G13D Mutations

Chih-Chieh Chen, Tze-Kiong Er, [ ... ], Marta Herreros-Villanueva

Molecular Dynamics Simulations of the Human Glucose Transporter GLUT1

Min-Sun Park

Exploring PHD Fingers and H3K4me0 Interactions with Molecular Dynamics Simulations and Binding Free Energy Calculations: AIRE-PHD1, a Comparative Study

Dimitrios Spiliotopoulos, Andrea Spitaleri, Giovanna Musco

Identification of Potential Plk1 Targets in a Cell-Cycle Specific Proteome through Structural Dynamics of Kinase and Polo Box-Mediated Interactions

Nousheen Bibi, Zahida Parveen, Sajid Rashid

Novel Allosteric Sites on Ras for Lead Generation

Barry J. Grant, Suryani Lukman, [ ... ], Alemayehu A. Gorfe

The bending rigidity of the red blood cell cytoplasmic membrane

Sebastian Himbert, Angelo D’Alessandro, [ ... ], Maikel C. Rheinstädter

Molecular Dynamics Simulation Reveals Insights into the Mechanism of Unfolding by the A130T/V Mutations within the MID1 Zinc-Binding Bbox1 Domain

Yunjie Zhao, Chen Zeng, Michael A. Massiah

Molecular Dynamics Simulation Studies of GLUT4: Substrate-Free and Substrate-Induced Dynamics and ATP-Mediated Glucose Transport Inhibition

Suma Mohan, Aswathy Sheena, Ninu Poulose, Gopalakrishnapillai Anilkumar

A Comprehensive In Silico Analysis on the Structural and Functional Impact of SNPs in the Congenital Heart Defects Associated with NKX2-5 Gene—A Molecular Dynamic Simulation Approach

Firoz Abdul Samad, Bandar A. Suliman, [ ... ], Musthafa Mohamed Essa

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