| Moloc |
macrocycle shapes are characterized by a selection of harmonics
which occur in an approximate Fourier representation of the atomic
coordinates of the rings.42
|
free |
| Conformator |
incremental
construction of conformers with torsional angle
assignment and a new deterministic cluster algorithm.46
|
free |
| CCDC |
ring template libraries to describe ring geometries using based
on the wealth of experimental data in CSD. |
free |
| ETKDG |
stochastic search method that
utilizes DG together with knowledge
derived from experimental crystal structures.47,48
|
free |
| MOE |
perturbation
of an existing conformation along a MD’
trajectory using initial atomic velocities with kinetic energy focused
on the low-frequency vibrational modes
and energy minimization.38
|
commercial |
| Prime |
ring splitting
to create to two half rings that are
sampled independently and recombined.49
|
commercial |
| MD |
Desmond from Schrödinger suite 2014-4 chosen as a baseline method (MaestroDesmond Interoperability Tools;
Schrödinger: New York, NY, 2014). |
commercial |
| MM |
brief MD simulations followed by
minimization and normal-mode search
steps.39
|
commercial |
