Calculations of the electrostatic free energy contributions to the binding free energy of sulfonamides to carbonic anhydrase

The interactions between biologically important enzymes and drugs are of great interest. In order to address some aspects of these interactions we have initiated a program to investigate enzymedrug interactions. Specifically, the interactions between one of the isozymes of carbonic anhydrase and a family of drugs known as sulfonamides have been studied using computational methods. In particular the electrostatic free energy of binding of carbonic anhydrase II with acetazolamide, methazolamide,p-chlorobenzenesulfonamide,p-aminobenzenesulfonamide and three new compounds (MK1, MK2, and MK3) has been computed using finite-difference Poisson-Boltzmann (FDPB) [1] method and the semimacroscopic version [2, 3] of the protein dipole Langevin dipole (PDLD) method [4]. Both methods, FDPB and PDLD, give similar results for the electrostatic free energy of binding even though different charges and different treatments were used for the protein. The calculated electrostatic binding free energies are in reasonable agreement with the experimental data. The potential and the limitation of electrostatic models for studies of binding energies are discussed.     

On the modelling of dynamic problems for plates with a periodic structure

Summary The subject of analysis is the bending of elastic plates exhibiting a nonhomogeneous periodic structure and/or a periodically variable thickness in a certain direction parallel to the plate's midplane. The fundamental modelling problem is how to obtain an effective 2D-model of a plate under consideration, i.e., a 2D-model represented by PDEs with constant coefficients. This problem for periodic plates has been solved independently in [5] and [10], using asymptotic homogenization. However, homogenization neglects dynamic phenomena related to the plate's rotational inertia and cannot be applied to the analysis of higher-order vibration frequences. The main aim of this contribution is to formulate a new non-asymptotic effective 2D-model of a periodic plate which is free from the mentioned drawbacks and describes the dynamic behaviour of plates having the thickness of the order of the period length. The proposed model is applied to the analysis of some vibration problems.     

A parallel multiple reference point approach for multi-objective optimization

This paper presents a multiple reference point approach for multi-objective optimization problems of discrete and combinatorial nature. When approximating the Pareto Frontier, multiple reference points can be used instead of traditional techniques. These multiple reference points can easily be implemented in a parallel algorithmic framework. The reference points can be uniformly distributed within a region that covers the Pareto Frontier. An evolutionary algorithm is based on an achievement scalarizing function that does not impose any restrictions with respect to the location of the reference points in the objective space. Computational experiments are performed on a bi-objective flow-shop scheduling problem. Results, quality measures as well as a statistical analysis are reported in the paper.     

Statistical Inference in a Linear Model for Spatially Located Sensors and Random Input

In the paper we consider a random linear model for observations provided by spatially located sensors measuring signals coming from one source. For this model a set of sufficient and complete statistics are found, and it is shown that the maximum likelihood estimators of unknown parameters (characteristics of the source) are functions of those statistics. The problem of nonnegative estimators of variance components of the model is shortly discussed. Comparisons of the mean squared errors of several estimators are given. Numerical example concerning hunting for defects in solar cells is considered in details.     

Boundary and initial fluctuation effect on dynamic behaviour of a laminated solid

Two problems will be studied in this contribution. First, we analyse some phenomena which take place in a laminated solid and are caused by a fluctuation of time-dependent boundary tractions. Second, we investigate the transient effect of initial displacement fluctuations on the behaviour of a laminate. To solve the above problems we propose a new macroscopic 3D model for investigations of initial-boundary value problems in elastodynamics of a laminated medium.     

Polarisation control of light by light in a nonlinear polymer

Received: 11 December 1997/Revised version: 11 May 1998