Cost effectiveness of shortening screening interval or extending age range of NHS breast screening programme: computer simulation study

Objective: To compare the cost effectiveness of two possible modifications to the current UK screening programme: shortening the screening interval from three to two years and extending the age of invitation to a final screen from 64 to 69.

Progress toward chemical accuracy in the computer simulation of condensed phase reactions.

We describe a procedure for the generation of chemically accurate computer-simulation models to study chemical reactions in the condensed phase. The process involves (i) the use of a coupled semiempirical quantum and classical molecular mechanics method to represent solutes and solvent, respectively; (ii) the optimization of semiempirical quantum mechanics (QM) parameters to produce a computationally efficient and chemically accurate QM model; (iii) the calibration of a quantum/classical microsolvation model using ab initio quantum theory; and (iv) the use of statistical mechanical principles and methods to simulate, on massively parallel computers, the thermodynamic properties of chemical reactions in aqueous solution. The utility of this process is demonstrated by the calculation of the enthalpy of reaction in vacuum and free energy change in aqueous solution for a proton transfer involving methanol, methoxide, imidazole, and imidazolium, which are functional groups involved with proton transfers in many biochemical systems. An optimized semiempirical QM model is produced, which results in the calculation of heats of formation of the above chemical species to within 1.0 kcal/mol (1 kcal = 4.18 kJ) of experimental values. The use of the calibrated QM and microsolvation QM/MM (molecular mechanics) models for the simulation of a proton transfer in aqueous solution gives a calculated free energy that is within 1.0 kcal/mol (12.2 calculated vs. 12.8 experimental) of a value estimated from experimental pKa values of the reacting species.

Polymer Fluid Dynamics: Continuum and Molecular Appoaches

To solve problems in polymer fluid dynamics, one needs the equation of continuity, motion, and energy. The last two equations contain the stress tensor and the heat-flux vector for the material. There are two ways to formulate the stress tensor: (1) one can write a continuum expression for the stress tensor in terms of kinematic tensors, or (2) one can select a molecular model that represents the polymer molecule, and then develop an expression for the stress tensor from kinetic theory. The advantage of the kinetic theory approach is that one gets information about the relation between the molecular structure of the polymers and the rheological properties. In this review, we restrict the discussion primarily to the simplest stress tensor expressions or “constitutive equations” containing from two to four adjustable parameters, although we do indicate how these formulations may be extended to give more complicated expressions. We also explore how these simplest expressions are recovered as special cases of a more general framework, the Oldroyd 8-constant model. The virtue of studying the simplest models is that we can discover some general notions as to which types of empiricisms or which types of molecular models seem to be worth investigating further. We also explore equivalences between continuum and molecular approaches. We restrict the discussion to several types of simple flows, such as shearing flows and extensional flows. These are the flows that are of greatest importance in industrial operations. Furthermore, if these simple flows cannot be well described by continuum or molecular models, then it is not necessary to lavish time and energy to apply them to more complex flow problems.

Research input for computer simulation of automobile collisions. Volume IV: staged collision reconstructions. Final report.

National Highway Traffic Safety Administration, Washington, D.C.

Research input for computer simulation of automobile collisions. Volume III: staged collisions. Tests no. 6 through no. 12. Final report.

National Highway Traffic Safety Administration, Washington, D.C.

Fluid dynamics and applications,

Reproduced from typewritten copy.

Research input for computer simulation of automobile collisions. Interim report.

National Highway Traffic Safety Administration, Washington, D.C.

Research input for computer simulation of automobile collisions. Volume II: staged collisions. Tests no. 1 through no. 5. Final report.

National Highway Traffic Safety Administration, Washington, D.C.

Research input for computer simulation of automobile collisions. Volume I: development of data bank. Final report.

National Highway Traffic Safety Administration, Washington, D.C.

Corporate strategies of automotive manufacturers. Volume IV: adaptation of a computer simulation model of the industry. Final report.

National Highway Traffic Safety Administration, Washington, D.C.

Increased fuel economy in transportation systems by use of energy management. Volume III. Real-time (hybrid computer) simulation program set.

Transportation Department, Washington, D.C.

Vehicle crashworthiness and aggressiveness. Volume III: appendices - crash pulses and ABAG computer simulation.

Mode of access: Internet.

Computer simulation of human thoracic skeletal response - volume I, theory.

National Highway Traffic Safety Administration, Washington, D.C.

Computer simulation of human thoracic skeletal response - volume II, THORAX programmer's and user's manual. Final report.

National Highway Traffic Safety Administration, Washington, D.C.

Development of a computer simulation program for collinear car/car and car/barrier collisions. Final report.

National Highway Traffic Safety Administration, Washington, D.C.