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Molecular dynamics

Binding of Gemini Bisbenzimidazole Drugs with Human Telomeric G-Quadruplex Dimers: Effect of the Spacer in the Design of Potent Telomerase Inhibitors

Ananya Paul, Akash K. Jain, [ ... ], Santanu Bhattacharya

Structural Analysis of a Peptide Fragment of Transmembrane Transporter Protein Bilitranslocase

Andrej Perdih, Amrita Roy Choudhury, [ ... ], Marjana Novič

Ca²⁺ Regulates the Drosophila Stoned-A and Stoned-B Proteins Interaction with the C2B Domain of Synaptotagmin-1

Carolina Soekmadji, Clement Angkawidjaja, Leonard E. Kelly

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

Medium Chain Fatty Acids Are Selective Peroxisome Proliferator Activated Receptor (PPAR) γ Activators and Pan-PPAR Partial Agonists

Marcelo Vizoná Liberato, Alessandro S. Nascimento, [ ... ], Igor Polikarpov

QM/MM MD and Free Energy Simulations of G9a-Like Protein (GLP) and Its Mutants: Understanding the Factors that Determine the Product Specificity

Yuzhuo Chu, Jianzhuang Yao, Hong Guo

Direct and Allosteric Inhibition of the FGF2/HSPGs/FGFR1 Ternary Complex Formation by an Antiangiogenic, Thrombospondin-1-Mimic Small Molecule

Katiuscia Pagano, Rubben Torella, [ ... ], Laura Ragona

Structural Insights into Human Peroxisome Proliferator Activated Receptor Delta (PPAR-Delta) Selective Ligand Binding

Fernanda A. H. Batista, Daniela B. B. Trivella, [ ... ], Igor Polikarpov

Insight into the Stability of Cross-β Amyloid Fibril from VEALYL Short Peptide with Molecular Dynamics Simulation

Wei Ye, Yue Chen, [ ... ], Hai-Feng Chen

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

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

Identification of Key Residues for pH Dependent Activation of Violaxanthin De-Epoxidase from Arabidopsis thaliana

Christian Fufezan, Diana Simionato, Tomas Morosinotto

Molecular Dynamics Simulation of the Complex PBP-2x with Drug Cefuroxime to Explore the Drug Resistance Mechanism of Streptococcus suis R61

Yan Ge, Jiayan Wu, [ ... ], Jun Yu

Analysis of the Nse3/MAGE-Binding Domain of the Nse4/EID Family Proteins

Marc Guerineau, Zdenek Kriz, [ ... ], Jan Palecek

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