From http://www.schrodinger.com

New features:

Molecular Dynamics

New mixed all-atom/coarse grain (AACG) capability (command line only) [ 2015-1 ]

• Enables more rapid simulation of proteins in water and membranes

• Protein-ligand pocket detection with AACG pocket_finde

Maestro Graphical Interface

• Improved automatic job names [ 2015-1 ]

• Date and time modified are now displayed in a more user-friendly format [ 2015-1 ]

Ligand Docking

• Increased ligand size limits to 500 atoms or 100 rotatable bonds [ 2015-1 ]

• Glide now automatically determines when to run the Peptide Docking protocol, based on the inclusion of a peptide model [ 2015-1 ]

• Reduced the memory usage of the glide_sort utility [ 2015-1 ]

Covalent Ligand Docking

• More intuitive GUI for setting up reactions and running docking experiments [ 2015-1 ]

• Added support for Glide core constraints [ 2015-1 ]

Quantum Mechanics

• Optionally improve robustness of geometry optimizations by switching to analytical calculations as optimizations converge [ 2015-1 ]

• More sophisticated automatic job naming incorporates the selected method, basis set, and type of calculation [ 2015-1 ]

Workflows & Pipelining

• Includes the latest version of KNIME (v2.11.0) [ 2015-1 ]

• KNIME-Maestro Connector improvements replace the Run Maestro 1:1 metanode [ 2015-1 ]

• New Conformer Cluster node [ 2015-1 ]

• The Workflow List node can be run on a selected workflow group [ 2015-1 ]