luteus) bacteria more efficiently than the wild type protein under inhibitory conditions, and our structural analysis indicates that a reshaped electrostatic potential field underlies its enhanced antibacterial properties.
Theoretical work (Guernsey and Fu, 1970; Nitter et al., 1998) and recent simulations (Poppe and Horanyi, 2010) indicate that the favored electrostatic potential distribution above a photoemit-ting surface has a potential minimum just above the surface, with most photoelectrons trapped below this minimum, and most incoming electrons reflected above it.
Our results indicate that differences in electrostatic potential is not the major evolutionary driving force as the representative NASP proteins from different taxonomic groups do not follow any particular clustering patterns (Additional file 7: Figure S7).
VS,min indicates how negative is the electrostatic potential of the oxygen, and VS,max how positive is the electrostatic potential of the hydrogen.
The introduction of σ tot in the equation indicates that the uniformity of electrostatic potential distribution has effect on aqueous solubility of PCDE (Xu et al., 2010).
Electrostatic potential analysis indicates that the antigen-binding site of R53 is negatively charged, complementing the positively charged epitope that harbors two positively charged residues, LysP432 and ArgP440.
Fragment charge distribution and electrostatic potential analysis indicate that the presence of electron-withdrawing and -donation groups leads to the redistribution of charges and obvious polarization effects to the unsymmetrical phthalocyanine series.
Electrostatic potential distributions indicate a small redistribution of electron density to the fluorine atoms of the trifluoroalkanes and to the oxygen atoms of CO2 in the CO2 CF3CH3 and CO2 CF3CH2CH3 dimers.
Other descriptors related to the electrostatic potential are indicated in Table S1, such as molecular electrostatic potential (MEP) on the acidic atom N, O, or S (Liu and Pedersen, 2009); highest hydrogen bond acceptor potential (VHHA); and highest hydrogen bond donor potential (VHHD; Yan and Gasteiger, 2003).
This may indicate that the complementarity for the electrostatic potential did not contribute as much to the discrimination between the both contact sets.
