BIOVIA MATERIALS STUDIOCONFORMERSDATASHEET

Conformational searching is one of the key applications in theexploration of molecular property-geometry relationships. In
combination with powerful analysis techniques, it provides
valuable information on the accessible conformational spaceof a molecule and helps identify low energy conformations.
BIOVIA Materials Studio Conformers provides access toa comprehensive collection of conformational searching andanalysis techniques for the exploration of conformational space.
It may be used in a variety of applications ranging from simple
conformational exploration to complex conformational searchproblems. BIOVIA Materials Studio Conformers can also be used
to average Materials Studio QSAR descriptors that are dependent
on 3D geometry.

WHAT CAN BIOVIA MATERIALS STUDIOCONFORMERS BE USED FOR?
BIOVIA Materials Studio Conformers has been developed toprovide a simple way to explore the potential energy surface
of a molecule. For a small molecule, the potential energy
surface can already be very complex. BIOVIA Materials Studio
Conformers allows you to perturb specific torsion angles thus
allowing researchers to focus in on key areas of the potential
energy surface. There are three main methods for sampling
torsion angles:

1. Systematic grid searching – systematically varies torsion
angles by a set amount. Systematic grid searching allows
researchers to create energy maps of a few crucial torsion
angles.
2. Random sampling – stochastic searching by perturbation ofspecified torsions. Used to search for low energy conformers
with multiple searchable torsions.
3. Boltzmann’s jump – stochastic searching by random
perturbation with selection of conformers based on Metropolis
criteria. Applied when there are multiple searchable torsions.
Besides generating different conformations for a molecule,
BIOVIA Materials Studio Conformers also provides a set oftools to analyze the generated conformers. The analysis
tools allow researchers to predict properties such as dipolemoments and cluster the conformers based on the RMS
difference of the Cartesian coordinates.

THE MATERIALS STUDIO ADVANTAGEBIOVIA Materials Studio Conformers uses the study table, oneof Materials Studio’s core documents, to store results giving aseamless integration with other property prediction tools suchas Materials Studio VAMP and Materials Studio DMol3. A widevariety of electronic properties from fukui functions to accurate
dipole moments can be calculated easily using these and othermodules. The study table is also at the heart of Materials
Studio QSAR modules providing a direct link from Conformer
generation to descriptor generation for Materials Studio QSAR.
Materials Studio’s integrated structure building and editing
tools enable you to quickly build your molecule from predefined
fragments, polymers, or by simply sketching the atoms. BIOVIA
Materials Studio Conformers generated from a calculation canbe overlayed and aligned in the collection document, providing
a visual comparison of changes in the structures.

Overlayed structures generated from a systematic grid searchshowing the sampling of conformational space.

BIOVIA Materials Studio Conformers provides a quick andeasy way to sample many conformations of a molecule. It
allows researchers to locate energy minima, vital for theprediction of properties, and explore simple geometry-property
relationships, gaining insight into the properties of a molecule.

BIOVIA MATERIALS STUDIO CONFORMERSFEATURES
Conformer Generation• Automatically find rotateable torsions in molecule• Systematic scan of selected torsions• Random sampling of torsions• Boltzmann jump sampling of torsions• Scan ring conformations using ring closures• Output to trajectory or study table• Filter on server to ensure diversity• Geometry optimization of conformers.

Automated setup of energy expression• Choose forcefield from Universal, Dreiding, Materials StudioCompass, pcff or cvff
• Use current charges or calculate charges using Gasteiger or
Qeq methods.

AnalysisPlot showing the change in scaled dipole moment andenergy as a torsion is rotated. For this case, the energy
minimum corresponds to the dipole moment minimum.

BIOVIA Materials Studio Conformers uses simple search set-up
procedures for easy identification of conformational minima.
Set-up procedures can also be tuned to fit specific needs forexpert users. For example, BIOVIA Materials Studio Conformers
integrates a wealth of conformation generation techniquessuch as grid scan, random sampling or Boltzmann jump. BIOVIA
Materials Studio Conformers is based on the Forcite energy
server providing access to multiple force fields such as Dreiding
for small molecules or Materials Studio Compass for polymers
and materials science applications.

• Cluster by RMS of Cartesian coordinates• Calculate RMS differences for Cartesian coordinates andtorsion angles• Calculate dipole moments and radius of gyration for probing
geometry-property relationships• Calculate total energy using specific forcefields for forcefieldcomparison• Post optimization of geometry• Calculate the difference in radial distribution functions forsets of atoms in the conformers.
To learn more about Materials Studio, go toaccelrys.com/materials-studioOur 3DEXPERIENCE Platform powers our brand applications, serving 12 industries, and provides a richportfolio of industry solution experiences.
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HOW CAN BIOVIA MATERIALS STUDIOCONFORMERS BENEFIT YOU?