Abstract
Biosensors are the analytical tools with great application in
healthcare, food quality control, and environmental monitoring. They are
of considerable interest to be designed by using cost-effective and high
efficient approaches. Designing biosensors with improved functionality
or application in new target detection has been converted to a
fast-growing field of biomedicine and biotechnology branches.
Experimental efforts have led to valuable successes in biosensor
designing; however, some deficiencies limit their utilization for this
purpose. Computational design of biosensors has been introduced as a
promising key to eliminate the gap. A set of reliable structure
prediction of the biosensor segments, their stability, and accurate
descriptors of molecular interactions are required to computationally
design of biosensors. In this review, we provide a comprehensive insight
into the progress of computational methods to guide the biosensor
design, including molecular dynamics (MD) simulation, quantum mechanics
(QM) calculations, molecular docking, virtual screening, and a
combination of them as the hybrid methodologies. With relying on the
recent advances in computational methods, an opportunity has been
emerged for them to be complementary or alternative to the experimental
methods in the field of biosensor design.