6,409 research outputs found
The LBFGS Quasi-Newtonian Method for Molecular Modeling Prion AGAAAAGA Amyloid Fibrils
Experimental X-ray crystallography, NMR (Nuclear Magnetic Resonance)
spectroscopy, dual polarization interferometry, etc are indeed very powerful
tools to determine the 3-Dimensional structure of a protein (including the
membrane protein); theoretical mathematical and physical computational
approaches can also allow us to obtain a description of the protein 3D
structure at a submicroscopic level for some unstable, noncrystalline and
insoluble proteins. X-ray crystallography finds the X-ray final structure of a
protein, which usually need refinements using theoretical protocols in order to
produce a better structure. This means theoretical methods are also important
in determinations of protein structures. Optimization is always needed in the
computer-aided drug design, structure-based drug design, molecular dynamics,
and quantum and molecular mechanics. This paper introduces some optimization
algorithms used in these research fields and presents a new theoretical
computational method - an improved LBFGS Quasi-Newtonian mathematical
optimization method - to produce 3D structures of Prion AGAAAAGA amyloid
fibrils (which are unstable, noncrystalline and insoluble), from the potential
energy minimization point of view. Because the NMR or X-ray structure of the
hydrophobic region AGAAAAGA of prion proteins has not yet been determined, the
model constructed by this paper can be used as a reference for experimental
studies on this region, and may be useful in furthering the goals of medicinal
chemistry in this field
Group Leaders Optimization Algorithm
We present a new global optimization algorithm in which the influence of the
leaders in social groups is used as an inspiration for the evolutionary
technique which is designed into a group architecture. To demonstrate the
efficiency of the method, a standard suite of single and multidimensional
optimization functions along with the energies and the geometric structures of
Lennard-Jones clusters are given as well as the application of the algorithm on
quantum circuit design problems. We show that as an improvement over previous
methods, the algorithm scales as N^2.5 for the Lennard-Jones clusters of
N-particles. In addition, an efficient circuit design is shown for two qubit
Grover search algorithm which is a quantum algorithm providing quadratic
speed-up over the classical counterpart
Fast B-spline Curve Fitting by L-BFGS
We propose a novel method for fitting planar B-spline curves to unorganized
data points. In traditional methods, optimization of control points and foot
points are performed in two very time-consuming steps in each iteration: 1)
control points are updated by setting up and solving a linear system of
equations; and 2) foot points are computed by projecting each data point onto a
B-spline curve. Our method uses the L-BFGS optimization method to optimize
control points and foot points simultaneously and therefore it does not need to
perform either matrix computation or foot point projection in every iteration.
As a result, our method is much faster than existing methods
Tropical geometries and dynamics of biochemical networks. Application to hybrid cell cycle models
We use the Litvinov-Maslov correspondence principle to reduce and hybridize
networks of biochemical reactions. We apply this method to a cell cycle
oscillator model. The reduced and hybridized model can be used as a hybrid
model for the cell cycle. We also propose a practical recipe for detecting
quasi-equilibrium QE reactions and quasi-steady state QSS species in
biochemical models with rational rate functions and use this recipe for model
reduction. Interestingly, the QE/QSS invariant manifold of the smooth model and
the reduced dynamics along this manifold can be put into correspondence to the
tropical variety of the hybridization and to sliding modes along this variety,
respectivelyComment: conference SASB 2011, to be published in Electronic Notes in
Theoretical Computer Scienc
About the Algebraic Solutions of Smallest Enclosing Cylinders Problems
Given n points in Euclidean space E^d, we propose an algebraic algorithm to
compute the best fitting (d-1)-cylinder. This algorithm computes the unknown
direction of the axis of the cylinder. The location of the axis and the radius
of the cylinder are deduced analytically from this direction. Special attention
is paid to the case d=3 when n=4 and n=5. For the former, the minimal radius
enclosing cylinder is computed algebrically from constrained minimization of a
quartic form of the unknown direction of the axis. For the latter, an
analytical condition of existence of the circumscribed cylinder is given, and
the algorithm reduces to find the zeroes of an one unknown polynomial of degree
at most 6. In both cases, the other parameters of the cylinder are deduced
analytically. The minimal radius enclosing cylinder is computed analytically
for the regular tetrahedron and for a trigonal bipyramids family with a
symmetry axis of order 3.Comment: 13 pages, 0 figure; revised version submitted to publication
(previous version is a copy of the original one of 2010
Challenges of continuous global optimization in molecular structure prediction
The molecular geometry, the three dimensional arrangement of atoms in space, is a major factor determining the properties and reactivity of molecules, biomolecules and macromolecules. Computation of stable molecular conformations can be done by locating minima on the potential energy surface (PES). This is a very challenging global optimization problem because of extremely large numbers of shallow local minima and complicated landscape of PES. This paper illustrates the mathematical and computational challenges on one important instance of the problem, computation of molecular geometry of oligopeptides, and proposes the use of the Extended Cutting Angle Method (ECAM) to solve this problem.ECAM is a deterministic global optimization technique, which computes tight lower bounds on the values of the objective function and fathoms those part of the domain where the global minimum cannot reside. As with any domain partitioning scheme, its challenge is an extremely large partition of the domain required for accurate lower bounds. We address this challenge by providing an efficient combinatorial algorithm for calculating the lower bounds, and by combining ECAM with a local optimization method, while preserving the deterministic character of ECAM.<br /
Numerical Methods for Electronic Structure Calculations of Materials
This is the published version. Copyright 2010 Society for Industrial and Applied MathematicsThe goal of this article is to give an overview of numerical problems encountered when determining the electronic structure of materials and the rich variety of techniques used to solve these problems. The paper is intended for a diverse scientific computing audience. For this reason, we assume the reader does not have an extensive background in the related physics. Our overview focuses on the nature of the numerical problems to be solved, their origin, and the methods used to solve the resulting linear algebra or nonlinear optimization problems. It is common knowledge that the behavior of matter at the nanoscale is, in principle, entirely determined by the Schrödinger equation. In practice, this equation in its original form is not tractable. Successful but approximate versions of this equation, which allow one to study nontrivial systems, took about five or six decades to develop. In particular, the last two decades saw a flurry of activity in developing effective software. One of the main practical variants of the Schrödinger equation is based on what is referred to as density functional theory (DFT). The combination of DFT with pseudopotentials allows one to obtain in an efficient way the ground state configuration for many materials. This article will emphasize pseudopotential-density functional theory, but other techniques will be discussed as well
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