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Molecular structure

Mapping the Conformational Dynamics and Pathways of Spontaneous Steric Zipper Peptide Oligomerization

Dirk Matthes, Vytautas Gapsys, Venita Daebel, Bert L. de Groot

Crystal Structures of the Human G3BP1 NTF2-Like Domain Visualize FxFG Nup Repeat Specificity

Tina Vognsen, Ingvar Runár Møller, Ole Kristensen

Interaction of Aspirin (Acetylsalicylic Acid) with Lipid Membranes

Matthew A. Barrett, Songbo Zheng, [ ... ], Maikel C. Rheinstädter

Glutathione – Hydroxyl Radical Interaction: A Theoretical Study on Radical Recognition Process

Béla Fiser, Balázs Jójárt, Imre G. Csizmadia, Béla Viskolcz

High Resolution Structure of the ba3 Cytochrome c Oxidase from Thermus thermophilus in a Lipidic Environment

Theresa Tiefenbrunn, Wei Liu, [ ... ], Vadim Cherezov

Crystal Structure of Yeast DNA Polymerase ε Catalytic Domain

Rinku Jain, Kanagalaghatta R. Rajashankar, [ ... ], Aneel K. Aggarwal

Identification of PPARgamma Partial Agonists of Natural Origin (II): In Silico Prediction in Natural Extracts with Known Antidiabetic Activity

Laura Guasch, Esther Sala, [ ... ], Santiago Garcia-Vallvé

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

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

Solvent Dependency of the UV-Vis Spectrum of Indenoisoquinolines: Role of Keto-Oxygens as Polarity Interaction Probes

Andrea Coletta, Silvia Castelli, [ ... ], Alessandro Desideri

Quantitative Structure-Property Relationship (QSPR) Modeling of Drug-Loaded Polymeric Micelles via Genetic Function Approximation

Wensheng Wu, Canyang Zhang, [ ... ], Lijuan Zhang

Molecular simulations and Markov state modeling reveal the structural diversity and dynamics of a theophylline-binding RNA aptamer in its unbound state

Becka M. Warfield, Peter C. Anderson

Hybrid Molecular Mechanics/Coarse-Grained Simulations for Structural Prediction of G-Protein Coupled Receptor/Ligand Complexes

Michael Leguèbe, Chuong Nguyen, [ ... ], Paolo Carloni

Mycobacterial Dihydrofolate Reductase Inhibitors Identified Using Chemogenomic Methods and In Vitro Validation

Grace Mugumbate, Katherine A. Abrahams, [ ... ], Gurdyal S. Besra

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