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We have developed three computer programs for comparisons of protein and DNA sequences. They can be used to search sequence data bases, evaluate similarity scores, and identify periodic structures based on local sequence...

SUMMARY: Multiple sequence alignments are central to many areas of bioinformatics. It has been shown that the removal of poorly aligned regions from an alignment increases the quality of subsequent analyses. Such an alig...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...

The WinGX suite provides a complete set of programs for the treatment of small-molecule single-crystal diffraction data, from data reduction and processing, structure solution, model refinement and visualization, and met...

The method of dispersion correction as an add-on to standard Kohn-Sham density functional theory (DFT-D) has been refined regarding higher accuracy, broader range of applicability, and less empiricism. The main new ingre...

The authors describe a general-purpose, representation-independent method for the accurate and computationally efficient registration of 3-D shapes including free-form curves and surfaces. The method handles the full six...

Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple explicit expressions for the screening energy an...

We present a simple procedure to generate first-principles norm-conserving pseudopotentials, which are designed to be smooth and therefore save computational resources when used with a plane-wave basis. We found that the...

Unlike other methods for docking ligands to the rigid 3D structure of a known protein receptor, Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked lig...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

The way that information propagates in neural networks is of great importance. In this paper, we propose Path Aggregation Network (PANet) aiming at boosting information flow in proposal-based instance segmentation framew...

Materias / palabras clave: Surface tension; Curvature; Capillary surface; Surface (topology); Mechanics; Transition point; Point (geometry); Classical mechanics; Mathematics; Geometry; Physics; Statistical physics

AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously dev...

Continuous word representations, trained on large unlabeled corpora are useful for many natural language processing tasks. Popular models that learn such representations ignore the morphology of words, by assigning a dis...

Materias / palabras clave: Hamilton–Jacobi equation; Algorithm; Curvature; Mathematics; Mean curvature flow; Function (biology); Conservation law; Mean curvature; Mathematical analysis; Geometry; Evolutionary biology; Biology

Abstract Principal component analysis (PCA) is a multivariate technique that analyzes a data table in which observations are described by several inter‐correlated quantitative dependent variables. Its goal is to extrac...

(NOTE: Each chapter begins with an Introduction, and concludes with Exercises and References.) I. GETTING STARTED. 1. Aspects of Multivariate Analysis. Applications of Multivariate Techniques. The Organization of Data. D...

We have developed a near-real-time computer system that can locate and track a subject's head, and then recognize the person by comparing characteristics of the face to those of known individuals. The computational appro...

Materias / palabras clave: discrete mathematics, combinatorics, combinatorial matrix theory, combinatorial number theory, theoretical computer science, discrete and computational geometry; Science: Mathematics

Materias / palabras clave: graph algorithms, algorithm engineering, graph drawing, network visualization, computational geometry; Science: Mathematics