Commitment probability

The TSE was determined by computing the commitment probabilities, pA (folding) and pB (unfolding) [88]. One typical transition state configuration is depicted in Fig. 10 Interestingly, the backbone is already in the hairpin shape. This agrees with the observation that the rate determining step in the... 

Y. Rhee, V. Pande (2005) One-dimensional reaction coordinate and the corresponding potential of mean force from commitment probability distribution. J. Phys. Chem. B 109, pp. 6780-6786... 

Approval to market and sell a new drug represents the consummation of everything that went before. The creativity, hard work, and resolve of hundreds of individuals in many different disciplines, an investment of hundreds of milhons of dollars, and a commitment probably lasting more than a decade finally come to fruition with an NCE that gives patients a medicine that didn t exist before. But, how likely is this to happen And if a project doesn t work out, where is it most likely to fail What s the weakest link in the chain ... 

An alternative definition of the transition state (not based on the commitment probability) was recently introduced by Hummer who quantifies the difference between equilibrium distribution functions and the distribution functions obtained over transition paths (TP). Two regions corresponding to the reactants A and products B are defined in the entire configuration space. A path in this space is assumed to be reactive (transition path) if it starts from A and reaches B without returning to A. A conditional probability P TP x) of being on a transition path, given that the system is at point x of the configuration space, is introduced. This probability is related to the equilibrium distribution Peq x) and the conditional distribution P x TP) of x over transition paths by Eq. [19] ... 

Then the authors performed a commitment probability analysis (CPA) [33], which consists in assessing the probability for the system to go to the liquid or the crystalline state while changing randomly the velocities. This analysis enabled them to identify the transition state ensemble, i.e. the set of configurations from which the system evolves to the two phases with equal probability. This ensemble turned out to contain crystalline nuclei with a broad size distribution and far from spherical shapes. By averaging over the distribution, a critical size of Nc = 240 34 atoms was obtained. 

We can make the concept of the quality of a reaction coordinate q r) more precise by considering the so-called commitment probability, or conunittor. The conunit-tor pb (r) is defined as the probability that a trajectory started at configuration r with random momenta reaches state B before it reaches state A (see Fig. 10). (The commitment probability for state A is defined analogously.) The commitment probability was introduced as splitting probability already by Onsager, who used this concept to analyze ion pair recombination [262]. It has proven very useful in theoretical studies of protein folding, where the committor is known as pfou [263], and even in experimental work on liquid-solid nucleation [264]. Calculation of the probability pb r) involves a MaxweU-Boltzmann average over momentum space... 

Inventory management is concerned with maintaining economic order quantities so that you order neither too much stock nor too little to meet your commitments. The stock level is dependent upon what it costs both in capital and in space needed to maintain such levels. Even if you employ a ship-to-line principle, you still need to determine the economic order quantities. Some items have a higher value than others, thereby requiring a higher degree of control. Use of the Pareto principle will probably reveal that 20%... 

What kind of time commitment is involved (e.g., "We expect the whole thing will take about 18 months, and I m hoping to meet once a month for a day. Your overall involvement will probably require 25% of your time. In addition. I ll be asking you specifically for extra help on the front end to help define our overall PSM goals") ... 

Performance-influencing factors analysis is an important part of the human reliability aspects of risk assessment. It can be applied in two areas. The first of these is the qualitative prediction of possible errors that could have a major impact on plant or personnel safety. The second is the evaluation of the operational conditions under which tasks are performed. These conditions will have a major impact in determining the probability that a particular error will be committed, and hence need to be systematically assessed as part of the quantification process. This application of PIFs will be described in Chapters 4 and 5. 

Don t forget your other responsibilities. In considering human resource needs, don t forget to include your own role. You have probably championed part or all of the conceptual design effort, and your continued involvement will be invaluable, but it may not fit with your other responsibilities. If you believe your commitment to integration may temporarily displace other priorities, make sure to include provisions for them. 

Coincidentally, this quotation also highlights one of the key tests to apply in order to evaluate your management s likely support ask them whether they would be prepared to act as mentors themselves. If not, they probably do not really understand the value of the scheme, and are therefore also unlikely to commit to it on a large scale. 

Nuclear fission accounted for 13 percent of the electricity generated in the United States in 1985. Plants under construction in 1985 will probably raise the proportion to 20 percent by 1993. However, overexpansion of electrical generating capacity in this country, actual and imagined hazards of nuclear power plants, and negative perceptions of nuclear power by the public have combined to halt commitments to build new plants. New constmction is not expected to resume before the 1990s. 

In 1999, the European Council of Vinyl Manufacturers (ECVM) chose this process as the most robust and economical, and started to support it within the context of ECVM s recycling efforts. ECVM committed 3 million as a support to the building of a pilot plant. The pilot will be build at Solvay s Tavaux plant, located in the eastern part of Erance. If the pilot is successful, most probably a 25,000 tpa full scale plant will be build. However, it is not expected that such a full scale plant will be operational before 2005. 

PCP is used by persons who tend to be multiple drug users. PCP is one of the more common drugs found in arrestee populations, although its prevalence varies considerably by jurisdiction. An unknown, but probably very small percentage of users suffer extreme PCP-induced intoxication and disorientation and commit bizarre, often violent acts. Much more research is needed to identify the extent of these problems in users, and to learn how personality, other drug use, and the quality and quantity of PCP ingested contribute to the occurrence of violent behavior. (Wish and Johnson, in press)... 

In his 1980 dissent, Patterson warned that it is probable that (the middle) person is also poisoned with lead, but in more subtle ways that have not yet been disclosed. He called for the phase-out of lead mining, smelting, and manufacturing, a monumental crime committed by humanity against itself. Only two committee members, Cliff Davidson of the Carnegie Institution and Jerome Nriagu of the University of Michigan, endorsed Patterson s position. 

Every reader will probably feel that some heinous crime of omission has been committed. This book does not pretend to be a completely balanced review of archaeological chemistry - the size of a single volume precludes any serious attempt to do that. What we have tried to do is present a range of studies which have been important archaeologically, are interesting from a chemical standpoint and have interested the authors at one time or another. 

Wrongly rejecting a true hypothesis is referred to as committing a type I error. Its probability is designed by a, the significance level of the test. 

The wrong acceptance of a false hypothesis leads to committing a type II error. The probability of a type II error is designated ft and (1 — j8) is called the power of the test. For a certain Hi, it is not possible to make both a and ff arbitrarily small. Decreasing the probability of one type of error increases the probability of the other and vice versa. The balance between both types of errors depends on the purpose of the test. 

It is briefly reported that the European Commission will issue a White Paper on PVC within the next couple of months. The Paper will probably be a mix of both legislation and voluntary commitments. A Green Paper on PVC was adopted by the EC in July 2000. This raised six issues to be addressed substitution, production process, cadmium stabilisers, lead stabilisers, phthalates and waste management. 

I, the probability of our committing a type II error (a false negative) ... 

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