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Computational chemistry

Itinerant Magnetism in Metallic CuFe₂Ge₂

K. V. Shanavas, David J. Singh

Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation

Yuzhen Chen, Huizhi Xiao, Jie Zheng, Guizhao Liang

Sodium Montmorillonite/Amine-Containing Drugs Complexes: New Insights on Intercalated Drugs Arrangement into Layered Carrier Material

Murilo L. Bello, Aridio M. Junior, [ ... ], Lucio M. Cabral

The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations

Lanlan Li, Qianqian Wang, [ ... ], Huanxiang Liu

Co-Conserved MAPK Features Couple D-Domain Docking Groove to Distal Allosteric Sites via the C-Terminal Flanking Tail

Tuan Nguyen, Zheng Ruan, Krishnadev Oruganty, Natarajan Kannan

A Model of Lipid-Free Apolipoprotein A-I Revealed by Iterative Molecular Dynamics Simulation

Xing Zhang, Dongsheng Lei, [ ... ], Shengli Zhang

Structure, Dynamics, and Interaction of Mycobacterium tuberculosis (Mtb) DprE1 and DprE2 Examined by Molecular Modeling, Simulation, and Electrostatic Studies

Isha Bhutani, Saurabh Loharch, [ ... ], Raman Parkesh

Inhibiting EGFR Dimerization Using Triazolyl-Bridged Dimerization Arm Mimics

Laura E. Hanold, Krishnadev Oruganty, [ ... ], Eileen J. Kennedy

Molecular Dynamics Simulation and Experimental Verification of the Interaction between Cyclin T1 and HIV-1 Tat Proteins

Kaori Asamitsu, Takatsugu Hirokawa, Yurina Hibi, Takashi Okamoto

TatBC-Independent TatA/Tat Substrate Interactions Contribute to Transport Efficiency

Johannes Taubert, Bo Hou, [ ... ], Thomas Brüser

In Silico Screening, Genotyping, Molecular Dynamics Simulation and Activity Studies of SNPs in Pyruvate Kinase M2

Ponnusamy Kalaiarasan, Bhupender Kumar, [ ... ], Rameshwar N. K. Bamezai

Activity Prediction and Molecular Mechanism of Bovine Blood Derived Angiotensin I-Converting Enzyme Inhibitory Peptides

Ting Zhang, Shaoping Nie, [ ... ], Jingbo Liu

Structure-Based Virtual Screening and Discovery of New PPARδ/γ Dual Agonist and PPARδ and γ Agonists

Vinicius G. Maltarollo, Marie Togashi, Alessandro S. Nascimento, Kathia M. Honorio

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