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|
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Visualizing ligand molecules in twilight electron density
- Weichenberger, Christian X.; Pozharski, Edwin; Rupp, Bernhard
-
Acta Crystallographica Section F Structural Biology and Crystallization Communications, Vol. 69, Issue 2
https://doi.org/10.1107/S1744309112044387
|
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|
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|
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|
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A Real-World Perspective on Molecular Design: Miniperspective
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Discovery and Optimization of Small-Molecule Ligands for the CBP/p300 Bromodomains
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One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites
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Essential considerations for using protein–ligand structures in drug discovery
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The Protein Data Bank
|
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|
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Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design
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Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design
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Rational Approaches to Improving Selectivity in Drug Design
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A dynamic Asp–Arg interaction is essential for catalysis in microsomal prostaglandin E 2 synthase
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F lex S: A Method for Fast Flexible Ligand Superposition
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|
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Protein structural ensembles are revealed by redefining X-ray electron density noise
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|
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|
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Optimized Torsion-Angle Normal Modes Reproduce Conformational Changes More Accurately Than Cartesian Modes
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Confidence intervals for fitting of atomic models into low-resolution densities
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