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High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
Octopus is a software package for performing Kohn–Sham density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. [ 1 ] Octopus employs pseudopotentials and real-space numerical grids to propagate the Kohn–Sham orbitals in real time under the influence of time-varying electromagnetic fields.
predict both 3-state and 8-state secondary structure using conditional neural fields from PSI-BLAST profiles: Webserver/downloadable: server download: 2011 GOR: Information theory/Bayesian inference: Many implementations: Basic GOR GOR V: 2002 (GOR V) Jpred: Multiple Neural network assignment from PSI-BLAST and HMMER profiles. Predicts ...
Download - CRAN: Phenomenological. Amyloidogenicity propensity predictor based on a machine learning approach through recursive feature selection and feed-forward neural networks, taking advantage of newly published sequences with experimental, in vitro, evidence of amyloid formation. sequence - Amyloidogenic regions ArchCandy [37] 2015 ...
Constituent amino-acids can be analyzed to predict secondary, tertiary and quaternary protein structure. This list of protein structure prediction software summarizes notable used software tools in protein structure prediction, including homology modeling, protein threading, ab initio methods, secondary structure prediction, and transmembrane helix and signal peptide prediction.
Spectrolyzer is a Microsoft Windows-based software package developed by Binary Detect (previously named Medicwave) that provides bioinformatics data analysis tools for different mass spectrometers. It focuses on finding protein biomarkers and detecting protein deviations.
OCRopus can be used from the command line. Once installed, it can be invoked by specifying the input images. It will output the recognized text to standard output directly or write it as hOCR (HTML-based) code into files, from which it then can be transformed to a searchable PDF. If more precise control is needed, options can be specified on ...
Homology-based gene prediction based on amino acid and intron position conservation as well as RNA-Seq data [14] [15] GENIUS II Links ORFs in complete genomes to protein 3D structures: Prokaryotes, Eukaryotes [16] geneid: Program to predict genes, exons, splice sites, and other signals along DNA sequences: Eukaryotes [17] GeneParser