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Hydrogen bonding

QM/MM MD and Free Energy Simulations of G9a-Like Protein (GLP) and Its Mutants: Understanding the Factors that Determine the Product Specificity

Yuzhuo Chu, Jianzhuang Yao, Hong Guo

Crystal Structure of a Complex of DNA with One AT-Hook of HMGA1

Elsa Fonfría-Subirós, Francisco Acosta-Reyes, [ ... ], J. Lourdes Campos

Insight into the Stability of Cross-β Amyloid Fibril from VEALYL Short Peptide with Molecular Dynamics Simulation

Wei Ye, Yue Chen, [ ... ], Hai-Feng Chen

In Silico Assessment of Potential Druggable Pockets on the Surface of α₁-Antitrypsin Conformers

Anathe O. M. Patschull, Bibek Gooptu, [ ... ], Irene Nobeli

Structural Analyses of the Slm1-PH Domain Demonstrate Ligand Binding in the Non-Canonical Site

Kanchan Anand, Kenji Maeda, Anne-Claude Gavin

Structural and Mutational Studies on Substrate Specificity and Catalysis of Salmonella typhimurium D-Cysteine Desulfhydrase

Sakshibeedu R. Bharath, Shveta Bisht, [ ... ], Mathur R. N. Murthy

Structure of Bradavidin – C-Terminal Residues Act as Intrinsic Ligands

Jenni Leppiniemi, Toni Grönroos, [ ... ], Tomi T. Airenne

Crystal Structure of ChrR—A Quinone Reductase with the Capacity to Reduce Chromate

Subramaniam Eswaramoorthy, Sébastien Poulain, [ ... ], A. Matin

Identification of Key Residues for pH Dependent Activation of Violaxanthin De-Epoxidase from Arabidopsis thaliana

Christian Fufezan, Diana Simionato, Tomas Morosinotto

Molecular Dynamics Simulation of the Complex PBP-2x with Drug Cefuroxime to Explore the Drug Resistance Mechanism of Streptococcus suis R61

Yan Ge, Jiayan Wu, [ ... ], Jun Yu

IspE Inhibitors Identified by a Combination of In Silico and In Vitro High-Throughput Screening

Naomi Tidten-Luksch, Raffaella Grimaldi, [ ... ], Ruth Brenk

Antibody Recognition of Cancer-Related Gangliosides and Their Mimics Investigated Using in silico Site Mapping

Mark Agostino, Elizabeth Yuriev, Paul A. Ramsland

Characterization of the Modes of Binding between Human Sweet Taste Receptor and Low-Molecular-Weight Sweet Compounds

Katsuyoshi Masuda, Ayako Koizumi, [ ... ], Masaji Ishiguro

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