The Miyazawa-Jernigan (MJ) contact potential for globular proteins is a widely used knowledge-based potential. It is well known that MJ’s contact energies mainly come from one-body terms. Directly in the framework of the MJ energy for a protein, we derive the one-body term based on a probabilistic model, and compare the term with several hydrophobicity scales of amino acids. This derivation is ...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

Energy dissipation is highly intermittent in turbulent plasmas, being localized in coherent structures such as current sheets. The statistical analysis of spatial dissipative structures is an effective approach to studying turbulence. In this paper, we generalize this methodology to investigate four-dimensional spatiotemporal structures, i.e., dissipative processes representing sets of interact...