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Molecular structure

Single crystal, Hirshfeld surface and theoretical analysis of methyl 4-hydroxybenzoate, a common cosmetic, drug and food preservative—Experiment versus theory

Abeer Sharfalddin, Bambar Davaasuren, [ ... ], Mostafa Hussien

Molecular Structure of Human-Liver Glycogen

Bin Deng, Mitchell A. Sullivan, [ ... ], Robert G. Gilbert

Crystal Structure of UBA2^ufd-Ubc9: Insights into E1-E2 Interactions in Sumo Pathways

Jing Wang, Asad M. Taherbhoy, [ ... ], Brenda A. Schulman

Cholesterol Induces Specific Spatial and Orientational Order in Cholesterol/Phospholipid Membranes

Hector Martinez-Seara, Tomasz Róg, [ ... ], Ramon Reigada

Modelling aptamers with nucleic acid mimics (NAM): From sequence to three-dimensional docking

Ricardo Oliveira, Eva Pinho, [ ... ], Carina Almeida

Development of a graph convolutional neural network model for efficient prediction of protein-ligand binding affinities

Jeongtae Son, Dongsup Kim

Four Small Puzzles That Rosetta Doesn't Solve

Rhiju Das

Structural Studies of β-Carbonic Anhydrase from the Green Alga Coccomyxa: Inhibitor Complexes with Anions and Acetazolamide

Shenghua Huang, Tobias Hainzl, [ ... ], A. Elisabeth Sauer-Eriksson

Crystal Structure of the PIM2 Kinase in Complex with an Organoruthenium Inhibitor

Alex N. Bullock, Santina Russo, [ ... ], Stefan Knapp

Discovery of a Natural Product-Like c-myc G-Quadruplex DNA Groove-Binder by Molecular Docking

Dik-Lung Ma, Daniel Shiu-Hin Chan, [ ... ], Chung-Hang Leung

Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA

Fabiano Corsetti

FASCAPLYSIN as a Specific Inhibitor for CDK4: Insights from Molecular Modelling

Muhammad Imtiaz Shafiq, Thomas Steinbrecher, Ralf Schmid

Amelogenin Supramolecular Assembly in Nanospheres Defined by a Complex Helix-Coil-PPII Helix 3D-Structure

Xu Zhang, Benjamin E. Ramirez, Xiubei Liao, Thomas G. H. Diekwisch

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