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Molecular dynamics

The Mechanism by which 146-N-Glycan Affects the Active Site of Neuraminidase

Pi Liu, Zhonghua Wang, [ ... ], Jianping Lin

NMR and MD Studies Reveal That the Isolated Dengue NS3 Protease Is an Intrinsically Disordered Chymotrypsin Fold Which Absolutely Requests NS2B for Correct Folding and Functional Dynamics

Garvita Gupta, Liangzhong Lim, Jianxing Song

Molecular Dynamics Simulation Studies of dTTP Binding and Catalysis Mediated by YhdE Dimerization

Nan Wang, Jiahong Jiang, [ ... ], Zongchao Jia

Analysing the Effect of Mutation on Protein Function and Discovering Potential Inhibitors of CDK4: Molecular Modelling and Dynamics Studies

Nagasundaram N, Hailong Zhu, [ ... ], Luonan Chen

Swelling Mechanisms of UO₂ Lattices with Defect Ingrowths

Seçkin D. Günay

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

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