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Computational chemistry

A One Pot Synthesis of Novel Bioactive Tri-Substitute-Condensed-Imidazopyridines that Targets Snake Venom Phospholipase A₂

Nirvanappa C. Anilkumar, Mahalingam S. Sundaram, [ ... ], Kanchugarakoppal S. Rangappa

Conformational Changes in Two Inter-Helical Loops of Mhp1 Membrane Transporter

Hyun Deok Song, Fangqiang Zhu

An Extended Polyanion Activation Surface in Insulin Degrading Enzyme

Eun Suk Song, Mehmet Ozbil, [ ... ], David W. Rodgers

Novel Phosphotidylinositol 4,5-Bisphosphate Binding Sites on Focal Adhesion Kinase

Jun Feng, Blake Mertz

Evidence that Chemical Chaperone 4-Phenylbutyric Acid Binds to Human Serum Albumin at Fatty Acid Binding Sites

Debasish Roy, Vinod Kumar, [ ... ], Kavitha Thirumurugan

Quantum Chemical Study on the Antioxidation Mechanism of Piceatannol and Isorhapontigenin toward Hydroxyl and Hydroperoxyl Radicals

Yang Lu, AiHua Wang, [ ... ], ZeSheng Li

Distance-Based Configurational Entropy of Proteins from Molecular Dynamics Simulations

Federico Fogolari, Alessandra Corazza, [ ... ], Gennaro Esposito

Experimental and Theoretical Investigation of Crystallographic Orientation Dependence of Nanoscratching of Single Crystalline Copper

Yanquan Geng, Junjie Zhang, [ ... ], Tao Sun

Motion Tree Delineates Hierarchical Structure of Protein Dynamics Observed in Molecular Dynamics Simulation

Kei Moritsugu, Ryotaro Koike, [ ... ], Akinori Kidera

The Cold Shock Domain of YB-1 Segregates RNA from DNA by Non-Bonded Interactions

Vladislav Kljashtorny, Stanislav Nikonov, [ ... ], Philippe Manivet

The Calcium Goes Meow: Effects of Ions and Glycosylation on Fel d 1, the Major Cat Allergen

Rodrigo Ligabue-Braun, Liana Guimarães Sachett, Laércio Pol-Fachin, Hugo Verli

Synthesis of New Styrylquinoline Cellular Dyes, Fluorescent Properties, Cellular Localization and Cytotoxic Behavior

Marzena Rams-Baron, Mateusz Dulski, [ ... ], Robert Musiol

Molecular Dynamics of Channelrhodopsin at the Early Stages of Channel Opening

Mizuki Takemoto, Hideaki E. Kato, [ ... ], Osamu Nureki

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