The parameterization and validation of generalized born models using the pairwise descreening approximation

Generalized Born Surface Area (GBSA) models for water using the Pairwise Descreening Approximation (PDA) have been parameterized by two different methods. The first method, similar to that used in previously reported parameterizations, optimizes all parameters against the experimental free energies of hydration of organic molecules. The second method optimizes the PDA parameters to compensate only for systematic errors of the PDA. The best models are compared to Poisson-Boltzmann calculations and applied to the computation of potentials of mean force (PMFs) for the association of various molecules. PMFs present a more rigorous test of the ability of a solvation model to correctly reproduce the screening of intermolecular interactions by the solvent, than its accuracy at predicting free energies of hydration of small molecules. Models derived with the first method are sometimes shown to fail to compute accurate potentials of mean force because of large errors in the computation of Born radii, while no such difficulties are observed with the second method. Furthermore, accurate computation of the Born radii appears to be more important than good agreement with experimental free energies of solvation. We discuss the source of errors in the potentials of mean force and suggest means to reduce them. Our findings suggest that Generalized Born models that use the Pairwise Descreening Approximation and that are derived solely by unconstrained optimization of parameters against free energies of hydration should be applied to the modeling of intermolecular interactions with caution.     

Stress State of an Elastic Space with a Toroidal‐Shaped Cavity

Solutions are obtained for the stress state problem for an elastic space with an internal toroidalshaped cavity that can be expanded in a trigonometric series in the angle in cylindrical coordinates. Displacements and stresses are specified on the boundary. An analytic solution of the problem is found using generalized analytic functions. Stresses and displacements of points in the elastic space are calculated.     

Connectedness of Cone-Efficient Solution Set for Cone-Quasiconvex Multiobjective Programming in Locally Convex Spaces

This paper deals with the connectedness of the cone-efficient solution set for vector optimization inlocally convex Hausdorff topological vector spaces.The connectedness of the cone-efficient solution set is provedfor multiobjective programming defined by a continuous cone-quasiconvex mapping on a compact convex set ofalternatives.The generalized saddle theorem plays a key role in the proof.     

Computing Eigenelements of Real Symmetric Matrices via Optimization

In certain circumstances, it is advantageous to use an optimization approach in order to solve the generalized eigenproblem, Ax = Bx, where A and B are real symmetric matrices and B is positive definite. In particular, this is the case when the matrices A and B are very large the computational cost, prohibitive, of solving, with high accuracy, systems of equations involving these matrices. Usually, the optimization approach involves optimizing the Rayleigh quotient.We first propose alternative objective functions to solve the (generalized) eigenproblem via (unconstrained) optimization, and we describe the variational properties of these functions.We then introduce some optimization algorithms (based on one of these formulations) designed to compute the largest eigenpair. According to preliminary numerical experiments, this work could lead the way to practical methods for computing the largest eigenpair of a (very) large symmetric matrix (pair).     

Tsallis entropy: how unique?

It is shown how, among a class of generalized entropies, the Tsallis entropy can uniquely be identified by the principles of thermodynamics, the concept of stability, and the axiomatic foundations.Received: 6 May 2003, Accepted: 7 July 2003, Published online: 9 December 2003PACS: 05.20.-y, 05.70.-a, 05.90. + m, 65.40.Gr     

Newton-Like Iteration Based on a Cubic Polynomial for Structured Matrices

We recall Newtons iteration for computing the inverse or Moore–Penrose generalized inverse of a matrix. Then we specialize this approach to the case of structured matrices where all input, output and intermediate auxiliary matrices are represented in a compressed form, via their short displacement generators. We design a new Newton-like iteration based on a cubic polynomial and show its effectiveness by some numerical experiments for matrices from the Toeplitz-like class and the Cauchy-like class.     

Holomorphic Vector Bundle on Hopf Manifolds with Abelian Fundamental Groups

Let X be a Hopf manifolds with an Abelian fundamental group. E is a holomorphic vector bundle of rank r with trivial pull-back to W = ℂ ⁿ –{0}. We prove the existence of a non-vanishing section of L⊗E for some line bundle on X and study the vector bundles filtration structure of E. These generalize the results of D. Mall about structure theorem of such a vector bundle E. The research was supported by 973 Project Foundation of China and the Outstanding Youth Science Grant of NSFC (grant no. 19825105)     

Generalized Sasaki Projections and Riesz Ideals in Pseudoeffect Algebras

A noncommutative version of generalized Sasaki projections in pseudoeffect algebras is introduced. It is proved that an ideal in a pseudoeffect algebra is Riesz if and only if it is closed under the right and left Sasaki projections. In lattice ordered pseudoeffect algebras, it is shown that generalized Sasaki projections are one-element sets, and their explicit form is found. It is shown that if a supremum of a normal Riesz ideal in a lattice ordered pseudoeffect algebra exists, it is a central element. These results extend those obtained recently by Avallone and Vitolo for effect algebras.