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Computational chemistry

Similarities between the Binding Sites of SB-206553 at Serotonin Type 2 and Alpha7 Acetylcholine Nicotinic Receptors: Rationale for Its Polypharmacological Profile

Patricia Möller-Acuña, J. Sebastián Contreras-Riquelme, [ ... ], Miguel Reyes-Parada

Computational Structure-Based De Novo Design of Hypothetical Inhibitors against the Anti- Inflammatory Target COX-2

Jaspreet Kaur Dhanjal, Anith Kumar Sreenidhi, [ ... ], Durai Sundar

Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions

Stephen A. Wells, Marc W. van der Kamp, John D. McGeagh, Adrian J. Mulholland

Secondary Structure of Rat and Human Amylin across Force Fields

Kyle Quynn Hoffmann, Michael McGovern, Chi-cheng Chiu, Juan J. de Pablo

Fluorescence Polarization Screening Assays for Small Molecule Allosteric Modulators of ABL Kinase Function

Prerna Grover, Haibin Shi, [ ... ], Thomas E. Smithgall

Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening

K. Harini, Ramanathan Sowdhamini

An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity Features

Renata De Paris, Christian V. Quevedo, Duncan D. A. Ruiz, Osmar Norberto de Souza

Conformational Dynamics of Response Regulator RegX3 from Mycobacterium tuberculosis

Ashfaq Ahmad, Yongfei Cai, [ ... ], Aidong Han

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

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