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Computational chemistry

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

Ab Initio Calculation of the Zn Isotope Effect in Phosphates, Citrates, and Malates and Applications to Plants and Soil

Toshiyuki Fujii, Francis Albarède

Cupricyclins, Novel Redox-Active Metallopeptides Based on Conotoxins Scaffold

Marco Barba, Anatoli P. Sobolev, [ ... ], Fabio Polticelli

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

Structural Analysis and Stochastic Modelling Suggest a Mechanism for Calmodulin Trapping by CaMKII

Melanie I. Stefan, David P. Marshall, Nicolas Le Novère

The Conformational Transition Pathways of ATP-Binding Cassette Transporter BtuCD Revealed by Targeted Molecular Dynamics Simulation

Jingwei Weng, Kangnian Fan, Wenning Wang

Molecular Dynamics Studies of the Nucleoprotein of Influenza A Virus: Role of the Protein Flexibility in RNA Binding

Bogdan Tarus, Christophe Chevalier, [ ... ], Anny Slama-Schwok

NMR Studies on Structure and Dynamics of the Monomeric Derivative of BS-RNase: New Insights for 3D Domain Swapping

Roberta Spadaccini, Carmine Ercole, [ ... ], Delia Picone

Combining Optimal Control Theory and Molecular Dynamics for Protein Folding

Yaman Arkun, Mert Gur

A-Site Residues Move Independently from P-Site Residues in all-Atom Molecular Dynamics Simulations of the 70S Bacterial Ribosome

Relly Brandman, Yigal Brandman, Vijay S. Pande

In silico Analysis of Conformational Changes Induced by Mutation of Aromatic Binding Residues: Consequences for Drug Binding in the hERG K+ Channel

Kirsten Knape, Tobias Linder, [ ... ], Anna Stary-Weinzinger

Identifying HER2 Inhibitors from Natural Products Database

Shun-Chieh Yang, Su-Sen Chang, Calvin Yu-Chian Chen

Dendrimer-Based Fluorescent Indicators: In Vitro and In Vivo Applications

Lorenzo Albertazzi, Marco Brondi, [ ... ], Fabio Beltram

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