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Computational chemistry

Characterization of Structural Features Controlling the Receptiveness of Empty Class II MHC Molecules

Bernd Rupp, Sebastian Günther, [ ... ], Ronald Kühne

Insights from Modeling the 3D Structure of New Delhi Metallo-β-Lactamse and Its Binding Interactions with Antibiotic Drugs

Jing-Fang Wang, Kuo-Chen Chou

Assignment of PolyProline II Conformation and Analysis of Sequence – Structure Relationship

Yohann Mansiaux, Agnel Praveen Joseph, Jean-Christophe Gelly, Alexandre G. de Brevern

Structural Asymmetry of Phosphodiesterase-9, Potential Protonation of a Glutamic Acid, and Role of the Invariant Glutamine

Jing Hou, Jie Xu, [ ... ], Hengming Ke

Molecular Recognition of H3/H4 Histone Tails by the Tudor Domains of JMJD2A: A Comparative Molecular Dynamics Simulations Study

Musa Ozboyaci, Attila Gursoy, Burak Erman, Ozlem Keskin

Rational Design of T Cell Receptors with Enhanced Sensitivity for Antigen

Rajshekhar Alli, Ziwei M. Zhang, [ ... ], Terrence L. Geiger

A Network-Based Multi-Target Computational Estimation Scheme for Anticoagulant Activities of Compounds

Qian Li, Xudong Li, [ ... ], Xiaojie Xu

Design of Glycopeptides Used to Investigate Class II MHC Binding and T-Cell Responses Associated with Autoimmune Arthritis

Ida E. Andersson, C. David Andersson, [ ... ], Anna Linusson

The Contribution of Coevolving Residues to the Stability of KDO8P Synthase

Sharon H. Ackerman, Domenico L. Gatti

Unfolding of the Amyloid β-Peptide Central Helix: Mechanistic Insights from Molecular Dynamics Simulations

Mika Ito, Jan Johansson, Roger Strömberg, Lennart Nilsson

The Regulatory Subunit of PKA-I Remains Partially Structured and Undergoes β-Aggregation upon Thermal Denaturation

Khanh K. Dao, Angel L. Pey, [ ... ], Aurora Martinez

Two TPX2-Dependent Switches Control the Activity of Aurora A

Xue Xu, Xia Wang, [ ... ], Yonghua Wang

Structural and Functional Similarities between Osmotin from Nicotiana Tabacum Seeds and Human Adiponectin

Marco Miele, Susan Costantini, Giovanni Colonna

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