From byte to bench to bedside: molecular dynamics simulations and drug discovery
Mayar Ahmed, Alex M. Maldonado, Jacob D. Durrant
Abstract
Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have advanced substantially over the past two decades, thanks to continuous computer hardware and software improvements. Given these advancements, MD simulations are poised to become even more powerful tools for investigating the dynamic interactions between potential small-molecule drugs and their target proteins, with significant implications for pharmacological research.
Topics & Concepts
BiologyDrug discoveryComputational biologyBench to bedsideMolecular dynamicsByteSoftwareDrugBioinformaticsComputer sciencePharmacologyMedical physicsOperating systemPhysicsQuantum mechanicsProtein Structure and DynamicsComputational Drug Discovery MethodsReceptor Mechanisms and Signaling