Potential-smoothing search

Smooth COSMO solvation model. We have recently extended our smooth COSMO solvation model with analytical gradients [71] to work with semiempirical QM and QM/MM methods within the CHARMM and MNDO programs [72, 73], The method is a considerably more stable implementation of the conventional COSMO method for geometry optimizations, transition state searches and potential energy surfaces [72], The method was applied to study dissociative phosphoryl transfer reactions [40], and native and thio-substituted transphosphorylation reactions [73] and compared with density-functional and hybrid QM/MM calculation results. The smooth COSMO method can be formulated as a linear-scaling Green s function approach [72] and was applied to ascertain the contribution of phosphate-phosphate repulsions in linear and bent-form DNA models based on the crystallographic structure of a full turn of DNA in a nucleosome core particle [74],... 

When the fact of hydrogen adsorption on platinum metals was well documented, a search for self-consistent models started, aimed to description of surface hydrogen coverage dependence on electrode potential and temperature. Breiter was the first who studied the temperature dependence of hydrogen adsorption on smooth platinum, rhodium and iridium. He demonstrated a possibility to present experimental dependences typical for polycrystalline platinum by combination of two Fmmkin isotherms (see below in Section IV. 5). 

An important detail consists in suppression of perchlorate reduction by sulfate and chloride in mixed solutions. For sulfate-containing systems, it is also important to remember that when chloride appears it suppresses sulfate adsorption and induces smoothing of ascending branch of adsorption vs. potential curves. In any case a search for other reference with weakly adsorbing anions is reasonable. 

A special care was taken [31] to get the silver deposit with smooth surface and with a low porosity. Silver had a shape of small spheres with diameter not exceeding 3 mm. Such Ag spheres were anodized in different HCl solutions using 10 mA current and different time of electrolysis. The procedures involved also the conditioning of the prepared Ag AgCl electrodes in HCl solutions of different concentrations for different time, searching for the most favorable conditions for the stabilization of the potential. The electrodes were tested in the measurements of the emf of the Hamed ceU. Almost aU electrodes were used for several months with the bias potential smaller than 0.03 mV. 

In the previous sections we concentrated on methods which can effectively search the rugged potential energy surface of a protein. A complementary approach is to deform the potential energy surface to make it less rugged.The smoothed potential has lower barriers acting as partitions to a thorough search. ... 

Scheraga and co-workers proposed an iterative minimization method based on the search of a smoothed potential energy surface. In their DEM" they employed a Gaussian smoothing function... 

Once the first RPC is obtained, the new PCs are searched in the space of residuals. A potential shortcoming of this method is that the number of possible directions is limited by the number of samples in the data and this may lead to a suboptimal solution and consequently to a low efficiency of the method. This problem especially becomes apparent when a data set has a small number of samples. A possible solution is to introduce additional random directions [31], which increase the efficiency of the method. Apart from this, the robust PCA method of Croux and Ruiz-Gazen is relatively simple, has a relatively good efficiency, a maximum breakdown point and a smooth and bounded influence function and offers the possibility of the rapid constmction of the first/PCs. The main steps of the Croux and Ruiz-Gazen algorithm can be summarized as follows ... 

A technique, called smoothed particle hydrodynamics (SPH) has been introduced to the Al-body problem. This involves the combination of the two methods of conventional few-body integrators for each body with its immediate nearest neighbors and the overall computation of the distant gravitational potential via FFTs. SPH and FFT methods have also been merged with hierarchical tree searching techniques to improve their speed. Computation of many-body effects, while not important for satellite dynamics, which depend primarily on the central field approximation, may be important in the study of asteroid and comet orbital evolution and also applies to the... 

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