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Computational chemistry

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

Molecular Dynamics Simulation Study and Hybrid Pharmacophore Model Development in Human LTA4H Inhibitor Design

Sundarapandian Thangapandian, Shalini John, Mahreen Arooj, Keun Woo Lee

A Molecular Model for the Differential Activation of STAT3 and STAT6 by the Herpesviral Oncoprotein Tip

Eman Dey Mazumder, Christophe Jardin, [ ... ], Armin Ensser

Molecular Dynamics Analysis of Apolipoprotein-D - Lipid Hydroperoxide Interactions: Mechanism for Selective Oxidation of Met-93

Aaron J. Oakley, Surabhi Bhatia, Heath Ecroyd, Brett Garner

Structural Insights from Binding Poses of CCR2 and CCR5 with Clinically Important Antagonists: A Combined In Silico Study

Gugan Kothandan, Changdev G. Gadhe, Seung Joo Cho

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