Search results for "Maxima"
showing 10 items of 371 documents
Ab initio conformational study of 2,2′:5′,2″-terthiophene
1996
Abstract The conformers of 2,2′:5′,2″-terthiophene were determined through ab initio MO full geometry optimization with a 6-31G * basis set. Different minima were found corresponding to twisted anti, anti, syn, anti and syn, syn structures. An estimate of the interconversion rate between conformers was performed.
On minima of discrimination functions
2008
Abstract A discrimination function ψ ( x , y ) assigns a measure of discriminability to stimulus pairs x , y (e.g., the probability with which they are judged to be different in a same-different judgment scheme). If for every x there is a single y least discriminable from x , then this y is called the point of subjective equality (PSE) for x , and the dependence h ( x ) of the PSE for x on x is called a PSE function. The PSE function g ( y ) is defined in a symmetrically opposite way. If the graphs of the two PSE functions coincide (i.e., g ≡ h − 1 ), the function is said to satisfy the Regular Minimality law. The minimum level functions are restrictions of ψ to the graphs of the PSE funct…
A Novel Artificial Neural Network (ANN) Using The Mayfly Algorithm for Classification
2021
Training of Artificial Neural Networks (ANNs) have been improved over the years using meta heuristic algorithms that introduce randomness into the training method but they might be prone to falling into a local minima in a high-dimensional space and have low convergence rate with the iterative process. To cater for the inefficiencies of training such an ANN, a novel neural network is presented in this paper using the bio-inspired algorithm of the movement and mating of the mayflies. The proposed Mayfly algorithm is explored as a means to update weights and biases of the neural network. As compared to previous meta heuristic algorithms, the proposed approach finds the global minima cost at f…
Simulated Annealing in Bayesian Decision Theory
1992
Since the seminal paper by Kirkpatrick, Gelatt and Vechhi (1983), a number of papers in the scientific literature refer to simulated annealing as a powerful random optimization method which promises to deliver, within reasonable computing times, optimal or nearly optimal solutions to complex decision problems hitherto forbidding. The algorithm, which uses the physical process of annealing as a metaphor, is special in that, at each iteration, one may move with positive probability to solutions with higher values of the function to minimize, rather than directly jumping to the point with the smallest value within the neighborhood, thus drastically reducing the chances of getting trapped in lo…
Simulated annealing with restrained molecular dynamics using CONGEN: Energy refinement of the NMR solution structures of epidermal and type-αtransfor…
1996
The new functionality of the program CONGEN (Bruccoleri RE, Karplus M, 1987, Biopolymers 26:137-168; Bassolino-Klimas D et al., 1996, Protein Sci 5:593-603) has been applied for energy refinement of two previously determined solution NMR structures, murine epidermal growth factor (mEGF) and human type-alpha transforming growth factor (hTGF alpha). A summary of considerations used in converting experimental NMR data into distance constraints for CONGEN is presented. A general protocol for simulated annealing with restrained molecular dynamics is applied to generate NMR solution structures using CONGEN together with real experimental NMR data. A total of 730 NMR-derived constraints for mEGF a…
12C + 12C large angle elastic scattering at 240 MeV
2010
Abstract The measurement of the differential cross sections of the 12C + 12C and the 13C + 12C elastic scattering are carried out at the 12C energy 240 MeV and the 13C energy 250 MeV to solve some interpretation problem of the 12C + 12C scattering data. Is it possible that the 1st Airy minimum in 12C + 12C scattering data is missing? Our analysis shows that the positions of the 1st Airy minima obtained in former measurements are confirmed.
Energy and entropy barriers of two-level systems in argon clusters: An energy landscape approach
1999
Abstract Free argon clusters containing up to 160 atoms have been studied by means of a numerical algorithm for finding thousands of adjacent minima connected through a first-order saddle point. Many minimum-saddle-minimum systems have been found to be good candidates for forming two-level systems. The ground state splitting has been evaluated by taking into account both energy and entropy barriers. The role of the latter in auenching or enhancing the ground state splitting is discussed with the aid of a simple model potential.
Conformational behaviour of 2,2?-bipyrrole
1986
The rotational potential around the interannular bond in 2,2′-bipyrrole has been calculated making use of standard minimal STO-3G and split valence 4-31G basis sets. Geometrical optimization concerning the most significant interannular internal parameters has been performed with both basis sets. The trans conformer is predicted to be more stable than the cis. The minimal basis set predicts the existence of a cisoid-gauche minimum which after limited optimization becomes very shallow and it seems to be an artifact of the rigid rotor approximation. At 4-31G level, both the trans and cis conformers represent maxima in the potential curve and two gauche minima appear at θ=46.0° and θ=147.6°, th…
ChemInform Abstract: LOCATION OF TRANSITION STATES AND STABLE INTERMEDIATES BY MINIMAX/MINIMI OPTIMIZATION OF SYNCHRONOUS TRANSIT PATHWAYS
1983
The MINIMAX/MINIMI concept for the location of transition states and/or stable intermediates of chemical reactions is introduced, based on the synchronous transit method. According to this strategy, minimization of quadratic synchronous transit path maxima or minima is achieved by constrained exhaustive optimization of internal coordinates. The method and its efficiency are demonstrated for two-dimensional model surfaces as well as for thermally allowed electrocyclic interconversions of cyclopropyl-/allyl-cation and cyclobutene-/butadiene (gauche) within the framework of MNDO-SCF calculations. Thus, in both cases a direct comparison with the exact solution determined by minimization of the …
Molecular shape analysis based upon the morse-smale complex and the connolly function
2003
Docking is the process by which two or several molecules form a complex. Docking involves the geometry of the molecular surfaces, as well as chemical and energetical considerations. In the mid-eighties, Connolly proposed a docking algorithm matching surface knobs with surface depressions. Knobs and depressions refer to the extrema of the Connolly function, which is defined as follows. Given a surface M bounding a three-dimensional domain X, and a sphere S centered at a point p of M, the Connolly function is equal to the solid angle of the portion of S containing within X.We recast the notions of knobs and depressions in the framework of Morse theory for functions defined over two-dimensiona…