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) simulations and computer-aided drug design (CADD) have
advanced substantially over the past two decades, thanks to continuous computer hardware …

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 …

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

Rational Drug Design has become a well-established discipline in pharmaceutical research.
It uses computational chemistry with the aim to discover or study drugs and their related …

Identifying drug binding sites and elucidating drug action mechanisms are important
components in a drug discovery process. In this review, we briefly compared three different …

Molecular dynamics simulations can now track rapid processes—those occurring in less
than about a millisecond—at atomic resolution for many biologically relevant systems. These …

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

With the financial requirements and high time associated with bringing a commercial drug to
the market, the application of computer-aided drug design has been recognized as a …

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 …