Introduction: Molecular dynamics (MD) simulations can provide not only plentiful dynamical
structural information on biomacromolecules but also a wealth of energetic information …

In the current drug development process, molecular dynamics (MD) simulations have proven
to be very useful. This chapter provides an overview of the current applications of MD …

Drug discovery is the process used to discover new candidate medications. In the past, most
drugs were discovered by identification of active-ingredients or by serendipity. Modern drug …

Molecular dynamics (MD) simulation has been widely used in the field of biomedicine to
study the conformational transition of proteins caused by mutation or ligand …

Molecular Dynamics (MD) simulations is a computational method that employs Newton's
laws to evaluate the motions of water, ions, small molecules, and macromolecules or more …

In this review, we outline the growing role that molecular dynamics simulation is able to play
as a design tool in drug delivery. We cover both the pharmaceutical and computational …

Highlights•Currently, developing a market-approved drug costs a staggering $2.6 billion.•In
silico methods have become an important strategy for narrowing down on promising lead …

Background: Traditional drug discovery is a lengthy process which involves a huge amount
of resources. Modern-day drug discovers various multidisciplinary approaches amongst …

Conventional de novo drug design is time consuming, laborious, and resource intensive. In
recent years, emerging in silico approaches have been proven to be critical to accelerate the …

The field of drug discovery has witnessed infinite development over the last decade with the
demand for discovery of novel efficient lead compounds. Although the development of novel …