Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

Highlights•Which molecular dynamics (MD) techniques are available for drug design?•How
is MD used to investigate ligand–macromolecule complexes?•How are MD studies applied …

Computational chemists have long demonstrated great interest in finding ways to reliably
and accurately predict the molecular properties for transition-metal-containing complexes …

Large biomolecular systems are at the heart of many essential cellular processes. The
dynamics and energetics of an increasing number of these systems are being studied by …

The initial step of the acylation reaction catalyzed by acetylcholinesterase (AChE) has been
studied by a combined ab initio quantum mechanical/molecular mechanical (QM/MM) …

Herein we will focus on the use of quantum mechanics (QM) in drug design (DD) to solve
disparate problems from scoring protein–ligand poses to building QM QSAR models …

Observing computational chemistry's proven value to the introduction of new medicines,
Computational Medicinal Chemistry for Drug Discovery offers the techniques most frequently …

In case of accidental release of radionuclides into the environment, actinides represent a
severe health risk to human beings following internal contamination (inhalation, ingestion or …

Polarization plays an important role in the energetics of molecular systems, not the least in
biomolecular systems. Most computer simulation studies of such systems do not treat …

Computational methods to calculate binding affinity in protein− ligand interaction are of
immense interest because of obvious practical applications in structure-based drug design …