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 …

Molecular simulations are promising tools for in silico design of drug delivery formulations,
as they provide a prediction of formulation properties prior to synthesis thus minimizing the …

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

Efficient drug delivery systems (DDSs) play a pivotal role in ensuring pharmaceuticals'
targeted and effective administration. However, the intricate interplay between drug …

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

We review the use of molecular dynamics (MD) simulation as a drug design tool in the
context of the role that the lipid membrane can play in drug action, ie, the interaction …

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 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 …

Molecular dynamics (MD) simulation is an emerging in silico technique with potential
applications in diverse areas of pharmacology. Over the past three decades MD has evolved …