Abstract. Simulating protein-membrane interactions is an important and dynamic area of research. A proper definition of electrostatic forces on membrane surfaces is necessary for developing electromechanical models of protein-membrane interactions. Here, we model the bilayer membrane as a continuum with general continuous distributions of lipids charges on membrane surfaces. A new electrostatic...

The conformations of proteins and protein-protein complexes observed in nature must be low in free energy relative to alternative (not observed) conformations, and it is plausible (but not absolutely necessary) that the electrostatic free energies of experimentally observed conformations are also low relative to other conformations. Starting from this assumption, we evaluate alternative models ...

Accurate and fast evaluation of electrostatic interactions in molecular systems is still one of the most challenging tasks in the rapidly advancing field of macromolecular chemistry, including molecular recognition, protein modeling and drug design. One of the most convenient and accurate approaches is based on a Buckingham-type approximation that uses the multipole moment expansion of molecula...

Based on the mutational effects on the steady-state kinetics of the electron transfer reaction and our NMR analysis of the interaction site (Sakamoto, K., Kamiya, M., Imai, M., Shinzawa-Itoh, K., Uchida, T., Kawano, K., Yoshikawa, S., and Ishimori, K. (2011) Proc. Natl. Acad. Sci. U.S.A. 108, 12271-12276), we determined the structure of the electron transfer complex between cytochrome c (Cyt c)...

The characteristic distribution of non-binding interactions in a protein is described. It establishes that hydrophobic interactions can be characterized by suitable 3D Gauss functions while electrostatic interactions generally follow a random distribution. The implementation of this observation suggests differentiated optimization procedure for these two types of interactions. The electrostatic...

nbo analysis, hybrid density functional theory (b3lyp/6-311+g**) and ab initio molecular orbital (hf/6-311+g**) based methods were used to study the anomeric effects (ae), electrostatic interactions, dipole-dipole interactions and steric repulsion effects on the conformational properties of 2-methoxy- (1), 2-methylthio- (2), 2-methylseleno- (3), 2-fluoro- (4), 2-chloro- (5) and 2-bromocyclohexa...

In this work, we consider a lattice-gas model of charge regulation with electrostatic interactions within the Debye–Hückel level approximation. addition to long-range interactions, incorporates nearest-neighbor for representing non-electrostatic forces between adsorbed ions. The Frumkin–Fowler–Guggenheim isotherm obtained from mean-field analysis accurately reproduces simulation data points.

tio 2 nanoparticles (nps) might be considered as the most important photosensitizer due to high photocatalytic and sonocatalytic efficiency, low toxicity, excellent biocompatibility, low cost and high chemical stability. tio 2 -nps normally tend to aggregate in physiological medium and which results to decreased cell viability and inducing expression of stress-related genes. thus dispersion and...

mp2 calculations with cc-pvtz basis set were used to analyze intermolecular interactions in f3cx···yli···nccn and f3cx···nccn···liy triads (x = cl, br; y = cn, nc) which are connected via halogen and lithium bonds. those complexes with the role of liy as halogen acceptor and lithium donor show cooperativity with energy values ranging between -1.97 and -2.92 kj mol-1. those complexes with simult...

in the present study, the interactions of three different lithium species li+, li3+ and ch3li with several different sites of the most stable tautomers of dna nucleo-bases are presented. this investigation is based on the results of thermochemical properties, quantum theory of atoms in molecules (qtaim) and natural bond orbital (nbo) analysis, obtained at b3lyp/6-311++g(d,p) level of theory. th...