Structure of enantiopure and racemic alanine adlayers on Cu(1 1 0)

Plane wave density functional theory has been employed to analyze the structure of alanine adlayers on the Cu(1 1 0) surface. Alanine forms (3 × 2) adlayers on Cu(1 1 0) that are closely related to the structures of glycine on the same surface. There is essentially no energy difference between the most stable racemic and enantiopure alanine adlayers. This observation implies that adsorption of racemic alanine on Cu(1 1 0) will result in a pseudoracemate adlayer.     

Shape Optimization and Fictitious Domain Approach for Solving Free Boundary Problems of Bernoulli Type

This contribution deals with an efficient method for the numerical realization of the exterior and interior Bernoulli free boundary problems. It is based on a shape optimization approach. The state problems are solved by a fictitious domain solver using boundary Lagrange multipliers.     

On separation of gradient Young measures

Let be a linear subspace of real matrices without rank-one matrices and let be a finite set. Suppose is a bounded arcwise connected Lipschitz domain and is a sequence of bounded vector-valued mappings in such that in as , where is the closed -neighbourhood and the distance function to . We give estimates for such that up to a subsequence, in for some fixed . In other words, we give estimates on such that separates gradient Young measure. The two point set with is a special case of such sets up to a translation. Received: 20 July 2001 / Accepted: 23 January 2002 / Published online: 5 September 2002     

Kinetics of proton transfer in a green fluorescent protein: A laser-induced pH jump study

The sub-millisecond protonation dynamics of the chromophore in S65T mutant form of the green fluorescent protein (GFP) was tracked after a rapid pH jump following laser-induced proton release from the caged photolabile compoundo-nitrobenzaldehyde. Following a jump in pH from 8 to 5 (which is achieved within 2 μs), the fluorescence of S65T GFP decreased as a single exponential with a time constant of ∼90 μs. This decay is interpreted as the conversion of the deprotonated fluorescent GFP chromophore to a protonated non-fluorescent species. The protonation kinetics showed dependence on the bulk viscosity of the solvent, and therefore implicates bulk solvent-controlled protein dynamics in the protonation process. The protonation is proposed to be a sequential process involving two steps: (a) proton transfer from solvent to the chromophore, and (b) internal structural rearrangements to stabilize a protonated chromophore. The possible implications of these observations to protein dynamics in general is discussed     

Global Solution of Optimization Problems with Parameter-Embedded Linear Dynamic Systems

This paper develops a theory for the global solution of nonconvex optimization problems with parameter-embedded linear dynamic systems. A quite general problem formulation is introduced and a solution is shown to exists. A convexity theory for integrals is then developed to construct convex relaxations for utilization in a branch-and-bound framework to calculate a global minimum. Interval analysis is employed to generate bounds on the state variables implied by the bounds on the embedded parameters. These bounds, along with basic integration theory, are used to prove convergence of the branch-and-bound algorithm to the global minimum of the optimization problem. The implementation of the algorithm is then considered and several numerical case studies are examined thoroughly     

Exploring Little Higgs models with ATLAS at the LHC-

The European Physical Journal C - We discuss possible searches for the new particles predicted by Little Higgs Models at the LHC. By using a simulation of the ATLAS detector, we demonstrate how the...     

Computation of the Morse Spectrum

The Morse spectrum is a limit set of Lyapunov exponents of periodic pseudo-trajectories. This notion is especially important in the case where a dynamical system has infinitely many periodic trajectories of large period. A method for estimating the Morse spectrum was suggested by the first author in J. Math. Anal. Appl., 252 (2000). This method is based on ideas of symbolic dynamics which reduces the study of a dynamical system to the study of a certain graph, called a symbolic image. Within the framework of this method, the computation of the Morse spectrum is connected with searching simple closed paths and extracting contours with suitable characteristics. However, under iterations of the symbolic image, the number of such paths sharply increases, which leads to huge expenses of memory and time. We suggest an algorithm for constructing contours with the maximal and minimal mean values. This algorithm is based on a special version of the simplex method. Numerical tests are also described. Bibliography: 13 titles. Illustrations: 3 figures.