Computer simulations of enzyme catalysis: Finding out what has been optimized by evolution

The origin of the catalytic power of enzymes is discussed, paying attention to evolutionary constraints. It is pointed out that enzyme catalysis reflects energy contributions that cannot be determined uniquely by current experimental approaches without augmenting the analysis by computer simulation studies. The use of energy considerations and computer simulations allows one to exclude many of the popular proposals for the way enzymes work. It appears that the standard approaches used by organic chemists to catalyze reactions in solutions are not used by enzymes. This point is illustrated by considering the desolvation hypothesis and showing that it cannot account for a large increase in kcat relative to the corresponding kcage for the reference reaction in a solvent cage. The problems associated with other frequently invoked mechanisms also are outlined. Furthermore, it is pointed out that mutation studies are inconsistent with ground state destabilization mechanisms. After considering factors that were not optimized by evolution, we review computer simulation studies that reproduced the overall catalytic effect of different enzymes. These studies pointed toward electrostatic effects as the most important catalytic contributions. The nature of this electrostatic stabilization mechanism is far from being obvious because the electrostatic interaction between the reacting system and the surrounding area is similar in enzymes and in solution. However, the difference is that enzymes have a preorganized dipolar environment that does not have to pay the reorganization energy for stabilizing the relevant transition states. Apparently, the catalytic power of enzymes is stored in their folding energy in the form of the preorganized polar environment.

Estimation of the Central Corneal Power in Keratoconus: Theoretical and Clinical Assessment of the Error of the Keratometric Approach

Purpose: The aim of this study was to analyze theoretically the errors in the central corneal power calculation in eyes with keratoconus when a keratometric index (nk) is used and to clinically confirm the errors induced by this approach. Methods: Differences (DPc) between central corneal power estimation with the classical nk (Pk) and with the Gaussian equation (PGauss c ) in eyes with keratoconus were simulated and evaluated theoretically, considering the potential range of variation of the central radius of curvature of the anterior (r1c) and posterior (r2c) corneal surfaces. Further, these differences were also studied in a clinical sample including 44 keratoconic eyes (27 patients, age range: 14–73 years). The clinical agreement between Pk and PGauss c (true net power) obtained with a Scheimpflug photography–based topographer was evaluated in such eyes. Results: For nk = 1.3375, an overestimation was observed in most cases in the theoretical simulations, with DPc ranging from an underestimation of 20.1 diopters (D) (r1c = 7.9 mm and r2c = 8.2 mm) to an overestimation of 4.3 D (r1c = 4.7 mm and r2c = 3.1 mm). Clinically, Pk always overestimated the PGauss c given by the topography system in a range between 0.5 and 2.5 D (P , 0.01). The mean clinical DPc was 1.48 D, with limits of agreement of 0.71 and 2.25 D. A very strong statistically significant correlation was found between DPc and r2c (r = 20.93, P , 0.01). Conclusions: The use of a single value for nk for the calculation of corneal power is imprecise in keratoconus and can lead to significant clinical errors.

Big business in the Russian economy and politics under Putin's rule; The Russian power industry shortly before reforms; Ukrainian metallurgy: the economic link in the oligarchical system. OSW Study 5/2002

Big business in Russia: The pace of ownership transfer in the Russian economy has speeded up considerably over the last year. There has been a significant rise in the number of acquisitions of whole enterprises, and large blocks of shares in individual firms and plants. Similarly the number of mergers, bankruptcies and take-overs of failing firms by their strongest competitors has grown. The Russian power industry: This study is an overview of the current condition and principles on which the Russian power sector has been functioning so far. This analysis has been carried out against the background of the changes that have been taking place in the sector since the beginning of the 1990s. This text also contains a description of guidelines and progress made so far in implementing the reform of the Russian power industry, the draft of which was adopted by the government of the Russian Federation in summer 2001. However, the purpose of this study is not an economic analysis of the draft, but an attempt to present the political conditions and possible consequences of the transformations carried out in the Russian power sector. The final part attempts to evaluate the possibilities and threats related to the implementation of the reform in its present shape. Ukrainian metallurgy: The metallurgic sector, like the east-west transit of energy raw materials, is a strategic source of revenue for Ukraine. Over the last ten years, this sector has become Kiev's most important source of foreign currency inflows, accounting for over 40 per cent of its total export revenues. The growth of metallurgic production, which has continued almost without interruption since the mid-1990s, has contributed considerably to the increase in GDP which Ukraine showed in 2000, for the first time in its independent history.

Business under supervision – pathologies serving the system of power in Russia. OSW COMMENTARY NUMBER 212 | 31.05.2016

The relations between Russia’s authorities and business circles are subordinated not so much to rational economic calculations as to the interests of political elites. The key interest in this case is maintaining the current model of government. The formal and informal supervision of business by law enforcement agencies is an important element of Russia’s economic reality. Despite the rhetoric of high-ranking officials, intended to suggest that the state is taking care of businesspeople’s interests, it is evident that there is no will to devise a systemic solution to the most urgent problems, including the state institutions’ disrespect for the rights of ownership.

Tropical climate and vegetation simulations during the Heinrich event 1 using an Earth System Model of Intermediate Complexity (EMIC) - the University of Victoria Earth System-Climate Model (UVic ESCM)

Abrupt climate changes from 18 to 15 thousand years before present (kyr BP) associated with Heinrich Event 1 (HE1) had a strong impact on vegetation patterns not only at high latitudes of the Northern Hemisphere, but also in the tropical regions around the Atlantic Ocean. To gain a better understanding of the linkage between high and low latitudes, we used the University of Victoria (UVic) Earth System-Climate Model (ESCM) with dynamical vegetation and land surface components to simulate four scenarios of climate-vegetation interaction: the pre-industrial era, the Last Glacial Maximum (LGM), and a Heinrich-like event with two different climate backgrounds (interglacial and glacial). We calculated mega-biomes from the plant-functional types (PFTs) generated by the model to allow for a direct comparison between model results and palynological vegetation reconstructions. Our calculated mega-biomes for the pre-industrial period and the LGM corresponded well with biome reconstructions of the modern and LGM time slices, respectively, except that our pre-industrial simulation predicted the dominance of grassland in southern Europe and our LGM simulation resulted in more forest cover in tropical and sub-tropical South America. The HE1-like simulation with a glacial climate background produced sea-surface temperature patterns and enhanced inter-hemispheric thermal gradients in accordance with the "bipolar seesaw" hypothesis. We found that the cooling of the Northern Hemisphere caused a southward shift of those PFTs that are indicative of an increased desertification and a retreat of broadleaf forests in West Africa and northern South America. The mega-biomes from our HE1 simulation agreed well with paleovegetation data from tropical Africa and northern South America. Thus, according to our model-data comparison, the reconstructed vegetation changes for the tropical regions around the Atlantic Ocean were physically consistent with the remote effects of a Heinrich event under a glacial climate background.

Remote power supply from the APE system /

Supported by: Office of Naval Research under contract N000 14-67-A-0305-0007.

Hydraulic studies of a pressure reducing system for the transformer cooling water, Grand Coulee Power Plant, Columbia Basin Project, Washington /

Mode of access: Internet.

Constrained input-output simulations of energy restrictions in the food and fiber system /

Tables.

Origin of the the [!] new system of manufacture, commonly called "power-loom weaving," and the purposes for which this system was invented and brought into use fully explained in a narrative, containing William Radcliffe's struggles through life to remove the cause which has brought this country to its present crisis /

Mode of access: Internet.

The South African question : a lecture on "The Transvaal and its system of government" : with some of the abuses of power which have led to the present war in South Africa /

Mode of access: Internet.

Development of a hydrogen-oxygen internal combustion engine auxiliary electric power supply system /

"No. FR-91565-430-1."

Research applications of a high power microwave radar system.

Caption title.

Address on the power and value of the Sunday school system in evangelizing heathen and re-constructing Christian communitys, by an improvement of the religion and morals, the education and literature, and the social, civil and political institutions of every people : and on the Southern enterprise of the American Sunday school union ; delivered in the Lutheran Church, City of Charleston, on Monday evening, March 17, 1834 /

Author's presentation copy.

Causal power in regeneration proper, directed upon the mind and not exerted through the medium of motives : argued upon the principles of the exercise system, though the author believes in a temper or nature anterior to exercise /

Mode of access: Internet.