OPLS-AA, MMFF, GBSA solvent model, conformational sampling, minimizing, MD. Has potentials for soft and solid-state materials and coarse-grain systems University of Washington and The Baker Labs structure prediction, protein folding High performance MD has comprehensive GUI to build, visualize, and review results and calculation setup up and launchĬomprehensive life science modeling and simulation suite of applications focused on optimizing drug discovery process: small molecule simulations, QM-MM, pharmacophore modeling, QSAR, protein-ligand docking, protein homology modeling, sequence analysis, protein-protein docking, antibody modeling, etc. Molecule building, editing (peptides, small molecules, crystals), conformational analysis, 2D/3D conversion extensible interfaces to other toolsĬommercial version with multiple graphical front ends is sold by BIOVIA (as CHARMm), formerly Accelrys.ĬP2K can perform atomistic and molecular simulations of solid state, liquid and biological systems. Mixed: free open source ( GNU GPL) & commercial Molecular building (DNA, proteins, hydrocarbons, nanotubes), molecular dynamics, GPU acceleration Modeling suite: ReaxFF, UFF, QM-MM with Amber and Tripos force fields, DFT and semi-empirical methods, conformational analysis with RDKit partly GPU-accelerated High Performance MD, Comprehensive analysis toolsīiomolecular simulations, protein folding.
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