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A new software suite, called Crystallography & NMR System (CNS), has been developed for macromolecular structure determination by X-ray crystallography or solution nuclear magnetic resonance (NMR) spectroscopy. In contra...

MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the po...

The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and signi®cant updates to existing ones. Following normal submission, a Comp...

Automated structure validation was introduced in chemical crystallography about 12 years ago as a tool to assist practitioners with the exponential growth in crystal structure analyses. Validation has since evolved into ...

The CCP4 (Collaborative Computational Project, number 4) program suite is a collection of programs and associated data and subroutine libraries which can be used for macromolecular structure determination by X-ray crysta...

Materias / palabras clave: Crystallography; Materials science; X-ray; X-ray crystallography; Chemistry; Diffraction; Physics; Optics

This paper describes various components of the macromolecular crystallographic refinement program REFMAC5, which is distributed as part of the CCP4 suite. REFMAC5 utilizes different likelihood functions depending on the ...

The program Mercury , developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called the Materials Module...

Phaser is a program for phasing macromolecular crystal structures by both molecular replacement and experimental phasing methods. The novel phasing algorithms implemented in Phaser have been developed using maximum likel...

SIR 97 is the integration of two programs, SIR 92 and CAOS , the first devoted to the solution of crystal structures by direct methods, the second to refinement via least-squares–Fourier procedures. Several new feature...

VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3 , implementing new features including drawing the exte...

Map interpretation remains a critical step in solving the structure of a macromolecule. Errors introduced at this early stage may persist throughout crystallographic refinement and result in an incorrect structure. The n...

Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Followin...

Macromolecular X-ray crystallography is routinely applied to understand biological processes at a molecular level. However, significant time and effort are still required to solve and complete many of these structures be...

The CCP4 (Collaborative Computational Project, Number 4) software suite is a collection of programs and associated data and software libraries which can be used for macromolecular structure determination by X-ray crystal...

The new computer program SHELXT employs a novel dual-space algorithm to solve the phase problem for single-crystal reflection data expanded to the space group P1. Missing data are taken into account and the resolution ex...

Materias / palabras clave: Midpoint; Globular protein; Sequence (biology); Protein structure; Chemistry; Amino acid; Crystallography; Peptide sequence; Amino acid residue; Biophysics; Biochemistry; Biology

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

Journal Article Assessment of Older People: Self-Maintaining and Instrumental Activities of Daily Living Get access M. Powell Lawton, PhD, M. Powell Lawton, PhD 2Research Psychologist Philadelphia Geriatric Center 5301 O...

Materias / palabras clave: Valence (chemistry); Crystal structure; Materials science; Crystallography; Database; Chemical physics; Chemistry; Computer science; Organic chemistry

Materias / palabras clave: Buckminsterfullerene; Fullerene; Carbon fibers; Molecule; Graphite; Crystallography; Cluster (spacecraft); Atom (system on chip); Tetrahedron; Chemistry; Materials science; Chemical physics

CHEC III is organized in 15 Volumes and closely follows the organization used in the previous edition: Volumes 1 and 2: Cover respectively three- and four-membered heterocycles, together with all fused systems containing...

Materias / palabras clave: Superhelix; Histone octamer; Nucleosome; Histone H1; Histone; Histone code; Biophysics; Histone H2A; Chemistry; DNA; Crystallography; Biology

The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and a...