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Home & Hobby / Other / Millsian Beta 2.0
Millsian Beta 2.0
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Millsian Beta 2.0 Description
Main features: -Evaluate molecules for binding sites, reactive sites, and pockets, using our exact charge distribution profiles and optimized molecular structures. -Calculate optimized molecular structures for molecules not in existing databases.
Main features: -Evaluate molecules for binding sites, reactive sites, and pockets, using our exact charge distribution profiles and optimized molecular structures. -Calculate optimized molecular structures for molecules not in existing databases. Reduce your reliance on molecular structure databases. -Edit protein structures by auto-detecting missing hydrogens, and use our bond order correction tool for complex molecules like PDB heterogens. -Calculate dipole moments and rotation barrier heights for molecular conformation changes. -Convert between SMILES, MOL, and PDB file formats. -Generate optimized 3D structures for molecules with complicated fused rings from SMILES input. -Energy minimization including the following algorithms: Steepest Descent, Steepest Descent with dihedral angles, Simulated Annealing, Genetic Algorithm. -Automatically adds hydrogen atoms to molecules to satisfy valence. -Automatic generation of 3D coordinates for molecules including complex cyclic molecules. -Turn on/off the chains in modeled and displayed proteins. -Exact structure and energy of molecules, atoms and bonds contained in the molecules. -Bio-pharma relevant molecular library. -Amino acid template to facilitate modeling proteins. -Base pair templates to facilitate modeling DNA and RNA. -Calculate molecular dipole moment. -Molecular conformation energy calculation. -Display charge profile of the molecule surface. -Renders combinations of solved covalent bonding function groups(essentially all molecules except metals and ionic compounds). -These are calculated instantly on modern desktop computers.
OS: Windows