The Schrodinger molecular modeling software suite includes a number of popular programs focused on drug design and materials science but of general applicability, for example Glide, Jaguar, and MacroModel. Maestro is the graphical user interface for the suite. It allows the user to construct and graphically manipulate both simple and complex chemical structures, to apply molecular mechanics and dynamics techniques to evaluate the energies and geometries of mole
Bioinformatics & Biology
OSC is refreshing the software stack on Oakley on September 15, 2015 (during the scheduled downtime); something we have not done since Oakley entered service in 2012. During the software refresh, some default versions are updated to be more up-to-date and some older versions are removed. Information about the old and new default versions, as well as all available versions of each software package will be included on the corresponding OSC software webpage. See https://www.osc.edu/supercomputing/software-list.
SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. More information can be found from here.
The Cambridge Structural Database (CSD) contains complete structure information on hundreds of thousands of small molecule crystals. The Cambridge Crystallographic Data Centre (CCDC) is a suite of programs for CSD search and analysis. The Cambridge Crystallographic Data Centre Home Page has additional information.
Several versions of the software package are available at OSC. Search for csd in this list:
module avail csd
"RepeatMasker is a program that screens DNA sequences for interspersed repeats and low complexity DNA sequences. The output of the program is a detailed annotation of the repeats that are present in the query sequence as well as a modified version of the query sequence in which all the annotated repeats have been masked (default: replaced by Ns). On average, almost 50% of a human genomic DNA sequence currently will be masked by the program." (http://www.repeatmasker.org/)
"TreeBeST is an original tree builder for constrained neighbour-joining and tree merge, an efficient tool capable of duplication/loss/ortholog inference, and a versatile program facili- tating many tree-building routines, such as tree rooting, alignment filtering and tree plot- ting. TreeBeST stands for ‚Äò(gene) Tree Building guided by Species Tree‚Äô. It is previously known as NJTREE as the first piece of codes of this project aimed to build a eighbour-joining tree.
TreeBeST is the core engine of TreeFam (Tree Families Database) project initiated by Richard Durbin. The basic idea of this project is to build a full tree constrained by a manually verified seed tree. The tree builder must know how to utilize the prior knowledge provided by human experts. This demand disqualifies any existing softwares. Given this fact, we devised a new algorithm to control the joining step of traditional neighbour-joining. This is origin the constrained neighbour-joining.
When trees are built, they are only meaningful to biologists. Computers generate trees, but they do not understand them. To understand gene trees, a computer must be equipped with some biological knowledges, the species tree. It will teach a computer how to discriminate a speciation from a duplication event and how to find orthologs, provided a correct gene tree.
Unfortunately, gene trees are not always correct. Since the advent of UPGMA algorithm in 1958, we have tried to find a ideal model for nearly half a century. But we failed. Evolution is so complex a thing. A model best fits in one lineage might mean a disaster in another. A unified model is far from being discovered. TreeBeST aims at improving the accuracy of tree building, but it does not try to set up a new model in a traditional way. Instead, it integrates two existing models with the help of species tree, finding the subtree that best fits the models and merging them together to build a new tree incorporating the advantages of the both. This is the tree algorithm." (treebest.pdf)
“Proper identification of repetitive sequences is an essential step in genome analysis. The RECON package performs de novo identification and classification of repeat sequence families from genomic sequences. The underlying algorithm is based on extensions to the usual approach of single linkage clustering of local pairwise alignments between genomic sequences. Specifically, our extensions use multiple alignment information to define the boundaries of individual copies of the repeats and to distinguish homologous but distinct repeat element families. RECON should be useful for first-pass automatic classification of repeats in newly sequenced genomes.” (http://selab.janelia.org/recon.html)
"RAxML is a fast implementation of maximum-likelihood (ML) phylogeny estimation that operates on both nucleotide and protein sequence alignments."
mpiBLAST is a freely available, open-source, parallel implementation of NCBI BLAST. mpiBLAST takes advantage of distributed computational resources, i.e., a cluster, through explicit MPI communication and thereby utilizes all available resources unlike standard NCBI BLAST which can only take advantage of shared-memory multi-processors (SMPs).
"Bowtie is an ultrafast, memory-efficient short read aligner geared toward quickly aligning large sets of short DNA sequences (reads) to large genomes. It aligns 35-base-pair reads to the human genome at a rate of 25 million reads per hour on a typical workstation. Bowtie indexes the genome with a Burrows-Wheeler index to keep its memory footprint small: for the human genome, the index is typically about 2.2 GB (for unpaired alignment) or 2.9 GB (for paired-end or colorspace alignment). Multiple processors can be used simultaneously to achieve greater alignment speed. Bowtie can also output alignments in the standard SAM format, allowing Bowtie to interoperate with other tools supporting SAM, including the SAMtools consensus, SNP, and indel callers. Bowtie runs on the command line." (http://bowtie-bio.sourceforge.net/manual.shtml)