Applications of Computational Modeling in Chemical Biology
Subha
Kalyaanamoorthy
Department
of
Chemistry
University
of
Waterloo
Wednesday,
November
27,
2019
2:30
p.m.
Main
Link
Room
(EIT-2053/MacN-101)
Coffee
and
treats
will
be
served.
All
are
welcome
to
attend
this
weekly
seminar
series.
Abstract:
Computational
approaches
–from
bioinformatics
to
biomolecular
modeling
and
simulations–
have
emerged
as
important
tools
in
the
fields
of
chemical
biology
and
drug
design.
Recent
developments
in
advanced
computational
methods
coupled
with
sophisticated
software
programs
and
state-of-the-art
supercomputing
facilities
have
allowed
them
to
work
in
tandem
with
experiments
to
understand
the
intricate
mechanisms
behind
molecular
recognition
processes.
This
talk
will
highlight
the
examples
where
computational
approaches
have
helped
in
three
different
applications:
predicting
off-target-based
cardiotoxic
effects
of
drug
molecules,
accelerating
the
hit
discovery
phase
of
drug
design,
and
developing
novel
biocatalysts
through
ancestral
protein
reconstruction
method.