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Molecular dynamics

Cannabidiol binding and negative allosteric modulation at the cannabinoid type 1 receptor in the presence of delta-9-tetrahydrocannabinol: An In Silico study

Hery Chung, Angélica Fierro, C. David Pessoa-Mahana

Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA

Fabiano Corsetti

FASCAPLYSIN as a Specific Inhibitor for CDK4: Insights from Molecular Modelling

Muhammad Imtiaz Shafiq, Thomas Steinbrecher, Ralf Schmid

Design Novel Dual Agonists for Treating Type-2 Diabetes by Targeting Peroxisome Proliferator-Activated Receptors with Core Hopping Approach

Ying Ma, Shu-Qing Wang, [ ... ], Kuo-Chen Chou

Molecular Dynamics Analysis Reveals Structural Insights into Mechanism of Nicotine N-Demethylation Catalyzed by Tobacco Cytochrome P450 Mono-Oxygenase

Shan Wang, Shuo Yang, [ ... ], Dongyun Hao

Molecular modeling, dynamics simulations, and binding efficiency of berberine derivatives: A new group of RAF inhibitors for cancer treatment

Parham Jabbarzadeh Kaboli, Patimah Ismail, King-Hwa Ling

The Gating Mechanism of the Human Aquaporin 5 Revealed by Molecular Dynamics Simulations

Lorant Janosi, Matteo Ceccarelli

Exploring the Origin of Differential Binding Affinities of Human Tubulin Isotypes αβII, αβIII and αβIV for DAMA-Colchicine Using Homology Modelling, Molecular Docking and Molecular Dynamics Simulations

Bajarang Vasant Kumbhar, Anubhaw Borogaon, Dulal Panda, Ambarish Kunwar

Molecular Dynamics of CYP2D6 Polymorphisms in the Absence and Presence of a Mechanism-Based Inactivator Reveals Changes in Local Flexibility and Dominant Substrate Access Channels

Parker W. de Waal, Kyle F. Sunden, Laura Lowe Furge

Computational analysis of functional single nucleotide polymorphisms associated with SLC26A4 gene

Mirza Jawad Ul Hasnain, Muhammad Shoaib, [ ... ], Muhammad Tariq Pervez

Retinoid-Binding Proteins: Similar Protein Architectures Bind Similar Ligands via Completely Different Ways

Yu-Ru Zhang, Yu-Qi Zhao, Jing-Fei Huang

Molecular Insight into the Steric Shielding Effect of PEG on the Conjugated Staphylokinase: Biochemical Characterization and Molecular Dynamics Simulation

Qimeng Mu, Tao Hu, Jingkai Yu

Mg²⁺ in the Major Groove Modulates B-DNA Structure and Dynamics

Marc Guéroult, Olivier Boittin, [ ... ], Brigitte Hartmann

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