The impact of molecular dynamics (MD) simulations in molecular biology and drug discovery
has expanded dramatically in recent years. These simulations capture the behavior of …

Highlights•High-throughput docking of small molecules is very successful in hit identification,
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …

The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

Metalloenzymes are central to a wide range of essential biological activities, including
nucleic acid modification, protein degradation, and many others. The role of metalloenzymes …

The most significant advance in the medical management of HIV-1 infection has been the
treatment of patients with antiviral drugs, which can suppress HIV-1 replication to …

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 …

The development of multitarget-directed ligands (MTDLs) has become a widely focused
research topic, but rational design remains as an enormous challenge. This paper reviews …

This review discusses the many roles atomistic computer simulations of macromolecular (for
example, protein) receptors and their associated small-molecule ligands can play in drug …

ABSTRACT Bictegravir (BIC; GS-9883), a novel, potent, once-daily, unboosted inhibitor of
HIV-1 integrase (IN), specifically targets IN strand transfer activity (50% inhibitory …

The term molecular mechanics (MM) refers to the use of simple potential-energy functions
(eg, harmonic oscillator or Coulombic potentials) to model molecular systems. Molecular …