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Computational chemistry

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

Antibody Recognition of Cancer-Related Gangliosides and Their Mimics Investigated Using in silico Site Mapping

Mark Agostino, Elizabeth Yuriev, Paul A. Ramsland

Lestaurtinib Inhibits Histone Phosphorylation and Androgen-Dependent Gene Expression in Prostate Cancer Cells

Jens Köhler, German Erlenkamp, [ ... ], Manfred Jung

Protein High-Force Pulling Simulations Yield Low-Force Results

Seth Lichter, Benjamin Rafferty, Zachary Flohr, Ashlie Martini

The Role of Methylation in the Intrinsic Dynamics of B- and Z-DNA

Nuri A. Temiz, Duncan E. Donohue, [ ... ], Jack R. Collins

Role of Active Site Rigidity in Activity: MD Simulation and Fluorescence Study on a Lipase Mutant

Md. Zahid Kamal, Tabrez Anwar Shamim Mohammad, G. Krishnamoorthy, Nalam Madhusudhana Rao

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