Models linkage disequilibrium (LD) using a simple multivariate Gaussian distribution. MarViN is an algorithm that can improve genotyping at variants seen in the reference panel. The key feature of this method is its speed. It is hundreds of times faster than other methods on the same data set and its scaling behaviour is linear in the number of samples. The performance of this method was demonstrated on both low- and high-coverage samples.
It will take a description of a small molecule and from it generate a variety of topologies for use with GROMACS, WHAT IF, Autodock, HEX, CNS, REFMAC5, SHELX, O and other programs, as well as energy-minimized coordinates in a variety of formats.
Allows to draw chemical structures such as organics, organometallics, polymers, and Markush structures. ChemSketch permits to calculate molecular properties, clean and view 2D and 3D structure, name structures (fewer than 50 atoms and 3 rings), and predict logP. It can be useful to aid in teaching key chemistry concepts to high school, undergraduate, and graduate chemistry students.
Offers a streamlined and simplified set of products to satisfy the requirements of researchers, students and faculty involved in chemistry and related subjects. ChemDraw is a suite of drawing programs create chemically intelligent, publication-ready chemical structures and reactions, laboratory notes and experiment write-ups. It provides bundles of functionality designed to meet the needs and budgets of everyone who wants to use the leading chemical drawing package and its optional chemically intelligent database, spreadsheet, 3D modeling and data analysis and visualization tools.
Permits users to predict and validate macromolecular structures, including ligand docking and highly accurate force fields with knowledge-based potentials. YASARA Structure can perform twisted structural alignments. This application includes a knowledge-based loop modeler with a compressed index of the PDB, allowing peptide segments spanning selected anchor residues to be located.