Molecular dynamics (MD) simulations have become increasingly useful in the modern drug
development process. In this review, we give a broad overview of the current application …

Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular
mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods …

Recently, the world has witnessed outbreak of a novel Coronavirus (SARS-CoV-2), the virus
which initially emerged in Wuhan, China has now made its way to a large part of the world …

S-Adenosyl-l-methionine (SAM)-responsive riboswitches play a central role in the regulation
of bacterial gene expression at the level of transcription attenuation or translation inhibition …

Abstract Severe Acute Respiratory Syndrome caused by a coronavirus is a recent viral
infection. There is no scientific evidence or clinical trials to indicate that possible therapies …

The outbreak of 2019-nCoV in the central Chinese city of Wuhan at the end of 2019 poses
unprecedent public health challenges to both China and the rest world. The new …

Molecular mechanics Poisson–Boltzmann surface area (MM-PBSA), a method to estimate
interaction free energies, has been increasingly used in the study of biomolecular …

Single-molecule Förster resonance energy transfer (smFRET) is increasingly being used to
determine distances, structures, and dynamics of biomolecules in vitro and in vivo. However …

Predicting protein–ligand binding affinities and the associated thermodynamics of
biomolecular recognition is a primary objective of structure-based drug design. Alchemical …

The n-octanol/water partition coefficient (log P o/w) is a key physicochemical parameter for
drug discovery, design, and development. Here, we present a physics-based approach that …