What are the dielectric “constants” of proteins and how to validate electrostatic models?
By Claudia N. Schutz, A. Warshel. Proteins: Structure, Function, and Bioinformatics, 2001
847 citations recorded by the source corpus.
Subfields: Biomedical Engineering, Molecular Biology
View Paper: https://www.semanticscholar.org/paper/f42a3718027f991fbbdc38e9fc50224e950b06f2
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In Biomedical Engineering
In Molecular Biology
- Jeffrey J. Gray
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- Brian D. Weitzner
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Citations in the corpus
- SnugDock: Paratope Structural Optimization during Antibody-Antigen Docking Compensates for Errors in Antibody Homology Models (2010, background): “Missing water molecules affected the prediction of targets 1ZTX and 1VFB. Antibody interfaces in general are polar [48], and several targets with the most polar interfacial CDRs (1VFB, 1JHL, 1NCA) failed perhaps due to the challenges in modeling electrostatics [49].”
- H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations (2012, background): “The PB implicit solvent model in H++uses a fixed dielectric value for the solute (protein), even though the appropriate dielectric value can vary considerably depending on the location of the group in question within the protein (16,20,27,44,45).”
- Theoretical and computational models of biological ion channels (2004, neutral): “1991 ; Warshel & Papazyan , 1998 ; Schutz & Warshel , 2001 ; Simonson , 2003 ) .”
- The Poisson–Boltzmann equation for biomolecular electrostatics: a tool for structural biology (2002, background): “When group reorientations are important and are not included explicitly in the formalism, the dielectric constant of the solute should be raised (Schutz and Warshel, 2001).”