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2015-3 version has been released. OPLS3 is the default FF now as it was expected.
Maestro Graphical Interface
Optionally generate SMARTS patterns including stereochemistry annotations [ 2015-3 ]
OPLS3 Force Field
OPLS3 is now the default force field for most applications [ 2015-3 ] New and improved protein force field [ 2015-3 ] New and improved nucleic acid force field [ 2015-3 ] Improved electrostatics using virtual site-based charges [ 2015-3 ] Benefits aryl heterocycles and halogen hydrogen bonds Supported by Desmond and FEP+
Force Field Builder
Added macrocycle support [ 2015-3 ]
Ligand Preparation and Conformation Generation
OPLS3 force field used by default [ 2015-3 ] Improved heterocycle protonation states [ 2015-3 ]
Empirical and QM-based pKa Prediction
Epik is 2x faster and uses 50% less memory [ 2015-3 ]
Covalent Ligand Docking
OPLS3 force field used by default [ 2015-3 ] Perform multiple reactions in one docking run (command line only) [ 2015-3 ] Use Glide positional, H-bond and torsional constraints in docking experiments (command line only) [ 2015-3 ]
Ligand Docking
OPLS3 force field used by default in SP and XP modes [ 2015-3 ]
Induced Fit Docking
OPLS3 force field used by default [ 2015-3 ]
Shape Screening
2x faster atom or pharmacophore-based screening [ 2015-3 ] 20% faster pure shape screening [ 2015-3 ]
Molecular Dynamics
Perform free energy perturbations with new Ligand FEP interface (academic users only) [ 2015-3 ] Allows users to set up and run a single Free Energy Perturbation between two ligands Run calculations on CPUs or GPUs Viparr support for Charmm36 protein parameters [ 2015-3 ]
Quantum Mechanics
Added support for 13 long-range-corrected (LRC) DFT functionals [ 2015-3 ] Employ M08-HX and M08-SO DFT functionals [ 2015-3 ] Easily search for text in Jaguar log files from Project Table text viewer [ 2015-3 ] Improved robustness of scans with constraints [ 2015-3 ] Improved robustness of Intrinsic Reaction Coordinate (IRC) calculations [ 2015-3 ] Apply scalar relativistic zeroth-order regular approximation (ZORA) in single point calculations [ 2015-3 ]
Protein Refinement
OPLS3 force field used by default [ 2015-3 ]
Protein X-Ray Refinement
Optionally restrict charge state for specified residues in polish script [ 2015-3 ] Improved maps generated from coordinates with ANISOU records [ 2015-3 ] Improve refined structures of planar groups [ 2015-3 ]
Workflows & Pipelining
Compatible with the latest version of KNIME (v2.12.0) [ 2015-3 ] OPLS3 force field supported across Schrцdinger nodes [ 2015-3 ] Improved distribution of calculations [ 2015-3 ] New Rotate all and Protein Structure Alignment nodes [ 2015-3 ] Drag-and-drop a Fasta or Smiles file into the Workspace creates a configured Molecule reader node [ 2015-3 ]
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发表于 2015-10-26 00:16:32
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