This paper introduces a self-consistent computational protocol for modeling protein electrostatic potentials according to static point-charge model distributions. The protocol involves a simple space-domain decomposition scheme where individual molecular domains are modeled as Quantum-Mechanical (QM) layers embedded in the otherwise classical Molecular-Mechanics (MM) protein environment. Electr...

Understanding the electrostatic forces and features within highly heterogeneous, anisotropic, and chemically complex enzyme active sites and their connection to biological catalysis remains a longstanding challenge, in part due to the paucity of incisive experimental probes of electrostatic properties within proteins. To quantitatively assess the landscape of electrostatic fields at discrete lo...

The PRISM integral algorithm has been applied to the computation of the ab initio molecular electrostatic potential and its derivatives. Implementational details which are relevant to the additional efficiency ofthe algorithm in the electrostatic case are discuksed. On a range of machines, CPU timings of the PRISM electrostatic properties program, which is included in the GAUSSIAN 92 quantum ch...

We investigate the effect of halo activity on the electrostatic field measured at ground level. We use electrostatic arguments as well as self-consistent simulations to show that, due to the screening charge in the ionosphere, the distant electrostatic field created by the uncompensated charge in a thundercloud decays exponentially rather than as the third power of the distance. Furthermore, si...

pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. in this study, b3 p 86 / 6 – 31 + + g * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. several statisti...

fast pyrolysis is an attractive technology for biomass conversion, from which bio-oil is the preferred product with a great potential for use in industry and transport. corn wastes (cob and stover) and eucalyptus wood are widely being produced throughout the world. in this study, fast pyrolysis of these two materials were examined under the temperature of 500 °c; career gas flow rate of 660 l h...