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Hydrogen bonding

Structure-Based Rational Design of a Toll-like Receptor 4 (TLR4) Decoy Receptor with High Binding Affinity for a Target Protein

Jieun Han, Hyun Jung Kim, [ ... ], Hak-Sung Kim

Recognition of Anesthetic Barbiturates by a Protein Binding Site: A High Resolution Structural Analysis

Simon Oakley, L. Sangeetha Vedula, [ ... ], Patrick J. Loll

Tetrahydrodipicolinate N-Succinyltransferase and Dihydrodipicolinate Synthase from Pseudomonas aeruginosa: Structure Analysis and Gene Deletion

Robert Schnell, Wulf Oehlmann, [ ... ], Gunter Schneider

Virtual Screening, Identification and In Vitro Testing of Novel Inhibitors of O-Acetyl-L-Serine Sulfhydrylase of Entamoeba histolytica

Isha Nagpal, Isha Raj, Naidu Subbarao, Samudrala Gourinath

Insights into the Mutation-Induced HHH Syndrome from Modeling Human Mitochondrial Ornithine Transporter-1

Jing-Fang Wang, Kuo-Chen Chou

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

Mika Ito, Jan Johansson, Roger Strömberg, Lennart Nilsson

Anti- Japanese-Encephalitis-Viral Effects of Kaempferol and Daidzin and Their RNA-Binding Characteristics

Ting Zhang, Zhiqiang Wu, [ ... ], Qi Jin

Sequence Coevolution between RNA and Protein Characterized by Mutual Information between Residue Triplets

Relly Brandman, Yigal Brandman, Vijay S. Pande

Biapenem Inactivation by B2 Metallo β-Lactamases: Energy Landscape of the Post-Hydrolysis Reactions

Domenico L. Gatti

Modeling of Molecular Interaction between Apoptin, BCR-Abl and CrkL - An Alternative Approach to Conventional Rational Drug Design

Soumya Panigrahi, Jörg Stetefeld, [ ... ], Marek Los

βB1-Crystallin: Thermodynamic Profiles of Molecular Interactions

Monika B. Dolinska, Paul T. Wingfield, Yuri V. Sergeev

The Plasmodium falciparum Malaria M1 Alanyl Aminopeptidase (PfA-M1): Insights of Catalytic Mechanism and Function from MD Simulations

Peter M. Jones, Mark W. Robinson, John P. Dalton, Anthony M. George

Binding of Tetracycline and Chlortetracycline to the Enzyme Trypsin: Spectroscopic and Molecular Modeling Investigations

Zhenxing Chi, Rutao Liu, [ ... ], Jing Wang

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