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Crystal structure

Carotenoid Crystal Formation in Arabidopsis and Carrot Roots Caused by Increased Phytoene Synthase Protein Levels

Dirk Maass, Jacobo Arango, [ ... ], Ralf Welsch

Structure of the BTB Domain of Keap1 and Its Interaction with the Triterpenoid Antagonist CDDO

Anne Cleasby, Jeff Yon, [ ... ], Thomas G. Davies

Structure of the Catalytic Domain of EZH2 Reveals Conformational Plasticity in Cofactor and Substrate Binding Sites and Explains Oncogenic Mutations

Hong Wu, Hong Zeng, [ ... ], Matthieu Schapira

In silico identification of potential inhibitors of key SARS-CoV-2 3CL hydrolase (Mpro) via molecular docking, MMGBSA predictive binding energy calculations, and molecular dynamics simulation

M. Iqbal Choudhary, Muniza Shaikh, Atia- tul-Wahab, Atta- ur-Rahman

Medium Chain Fatty Acids Are Selective Peroxisome Proliferator Activated Receptor (PPAR) γ Activators and Pan-PPAR Partial Agonists

Marcelo Vizoná Liberato, Alessandro S. Nascimento, [ ... ], Igor Polikarpov

Applying Physics-Based Scoring to Calculate Free Energies of Binding for Single Amino Acid Mutations in Protein-Protein Complexes

Hege Beard, Anuradha Cholleti, [ ... ], Kathryn A. Loving

Differential Sensitivity of ERBB2 Kinase Domain Mutations towards Lapatinib

Rama Krishna Kancha, Nikolas von Bubnoff, [ ... ], Justus Duyster

Molecular Dynamics Simulations Suggest Ligand’s Binding to Nicotinamidase/Pyrazinamidase

Ji-Long Zhang, Qing-Chuan Zheng, Zheng-Qiang Li, Hong-Xing Zhang

Micromechanics of Sea Urchin Spines

Naomi Tsafnat, John D. Fitz Gerald, Hai N. Le, Zbigniew H. Stachurski

Homology Modeling of Dopamine D₂ and D₃ Receptors: Molecular Dynamics Refinement and Docking Evaluation

Chiara Bianca Maria Platania, Salvatore Salomone, [ ... ], Claudio Bucolo

Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening

Lieyang Chen, Anthony Cruz, [ ... ], Tom Kurtzman

Triazole Fungicides Can Induce Cross-Resistance to Medical Triazoles in Aspergillus fumigatus

Eveline Snelders, Simone M. T. Camps, [ ... ], Paul E. Verweij

Modeling Symmetric Macromolecular Structures in Rosetta3

Frank DiMaio, Andrew Leaver-Fay, [ ... ], Ingemar André

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