Disease relevance of Electrostatics

• Does a diol cyclic urea inhibitor of HIV-1 protease bind tighter than its corresponding alcohol form? A study by free energy perturbation and continuum electrostatics calculations [1].
• The order DeltaE(redox) degrees (human wild-type) < DeltaE(redox) degrees (T. thermophilus) < DeltaE(redox) degrees (E. coli) < DeltaE(redox) degrees (Q143N) for MnSOD proteins is predicted by the DF/electrostatics calculations [2].
• Results presented in this article show that the interaction of liposomes with colon cancer cells can be tuned by a proper combination of liposome surface electrostatics and surface grafted polymers [3].

Psychiatry related information on Electrostatics

• Other factors related to symptoms were history of atopy, allergy to nickel, proneness to infection, hyperreactivity, static electricity, work with video display units (VDU), work satisfaction, and climate of cooperation at work [4].

High impact information on Electrostatics

• This induced fit dramatically alters the electrostatics of the active site, creating a binding pocket for aspartate [5].
• Upon aspartate binding, a further change in electrostatics causes a second induced fit, the domain closure [5].
• Interfacial binding of secreted phospholipases A(2): more than electrostatics and a major role for tryptophan [6].
• Cadherin-beta-catenin complex stability is modestly dependent on ionic strength, indicating that, contrary to previous proposals, the interaction is not dominated by electrostatics [7].
• Packing of hydrophobic residues is central to the interplay between the N-terminal alpha-helix, switch I, and the interswitch region, which along with differences in surface electrostatics provide explanations for the different biophysical and biochemical properties of ARF and ARF-like proteins [8].

Biological context of Electrostatics

• We have probed the electrostatics of P680(+) reduction in oxygenic photosynthesis using histidine-tagged and histidine-tagged Y(D)-less Photosystem II cores [9].
• Molecular dynamics simulations (AMBER, PME electrostatics) of fully solvated, cation neutralized, DNA sequences containing 8-oxoguanine (8OG) and of appropriate normal (control) DNAs have been carried out [10].
• Modifications of this scaffold with methyl and fluoro groups have been shown to impact base pair stability and polymerase recognition, suggesting that nucleobase shape, hydrophobicity and electrostatics are important [11].

Anatomical context of Electrostatics

• Plasma membrane phosphoinositide organization by protein electrostatics [12].

Associations of Electrostatics with chemical compounds

• This difference between CL and PG is attributed to the complex electrostatics of the former lipid resulting in its high affinity for protons [13].
• Broken symmetry density functional and electrostatics calculations have been used to shed light on which of three proposed atoms, C, N, or O, is most likely to be present in the center of the FeMoco, the active site of nitrogenase [14].
• The binding of paromomycin and similar antibiotics to the small (30S) ribosomal subunit has been studied using continuum electrostatics methods [15].
• The calculations show that considerable differences in the bond energies of the triammineplatinum(II) complexes with N-heterocycles such as 1-methylimidazole, 9-methyladenine, and 9-methylguanine arise from electrostatics rather than from orbital interactions [16].
• Optimisation of the surface electrostatics as a strategy for cold adaptation of uracil-DNA N-glycosylase (UNG) from Atlantic cod (Gadus morhua) [17].

Gene context of Electrostatics

• Molecular dynamics simulations of adipocyte lipid-binding protein: effect of electrostatics and acyl chain unsaturation [18].
• Here we have investigated the role of electrostatics in PDZ-mediated recognition in the mouse alpha1-syntrophin PDZ domain by examining the salt dependence of binding to both terminal and internal ligands and the effects of mutating a conserved basic residue previously proposed to play a role in electrostatic recognition [19].
• These results provide a dynamic perspective of the interactive nature within the FABP binding pocket regulated in a complex manner by the electrostatics within the binding cavity, acyl chain structure and behavior, and water energetics [18].
• Electrostatics, allostery, and activity of the yeast chorismate mutase [20].
• Molecular modeling procedures have been used to generate novel molecules that are complementary in shape and electrostatics to the EGFR kinase domain topography [21].

References