Rigid and Relaxed

Scanning in
Computational
Chemistry
Welcome to this presentation on the theory behind rigid and relaxed scanning
in computational chemistry. Let's explore the basics of this field, the importance
of molecular geometry determination and its applications in drug discovery.

MS by Muhammad Shah
Introduction to Computational
Chemistry

The Study of Molecules Computational Methods

Computational chemistry deals with the study of It involves the use of mathematical models and
the structure, properties, and reactions of computing power to solve problems in chemistry.
molecules.
Potential Energy Surfaces
Rosenbrock Function
The potential energy surface
is the energy of a molecule as a
function of its nuclear
coordinates. The Rosenbrock
function is commonly used to
test optimization algorithms.
Optimization
Optimization of the potential
energy surface is essential to
find the most stable
conformations of molecules.
Force Fields
Force fields and quantum
mechanical calculations are
used to calculate potential
energy surfaces.
Importance of Molecular Geometry
Determination
Molecular geometry determines a molecule's physical and chemical properties. Rigid and relaxed scanning
methods can be used to determine the minimum energy conformations of molecules.

1 2 3 4
Rigid Scanning Rigid Scanning Relaxed Relaxed
Theory Methodology Scanning Scanning
The molecule is The potential energy
Theory Methodology
scanned along a is calculated for each The molecule is The potential energy
specific coordinate point during the scan scanned along a is calculated for each
while keeping all and the minimum specific coordinate, point during the scan

other coordinates energy conformation and at each point, all and the minimum
fixed. is located. non-scanned energy conformation
coordinates are is located.
optimized to find the
minimum energy
conformation.
Applications in Drug Discovery

Virtual Screening Lead Optimization

Computational techniques can be used to predict Rigid and relaxed scanning methods can be used to
the chemical and biological properties of drug optimize lead structures and predict their activity.
candidates and narrow down the search for drug
discovery.
Conclusion and Future
Directions
1 Advances in 2 Integration of
Computing Power Experimental and
Computational
As computer technology
improves, we can use more
Methods
complex models and faster Combining experimental data

algorithms to study molecules. with computational methods

can improve accuracy and
speed up drug discovery.

3 Beyond Drug Discovery

Rigid and relaxed scanning methods have potential applications in
materials science, nanotechnology, and other fields.