Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

Molecular recognition in water using macrocyclic synthetic receptors constitutes a vibrant
and timely research area of supramolecular chemistry. Pioneering examples on the topic …

Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …

Accurate ranking of compounds with regards to their binding affinity to a protein using
computational methods is of great interest to pharmaceutical research. Physics-based free …

Computational studies play an increasingly important role in chemistry and biophysics,
mainly thanks to improvements in hardware and algorithms. In drug discovery and …

We present a methodology for defining and optimizing a general force field for classical
molecular simulations, and we describe its use to derive the Open Force Field 1.0. 0 small …

Free-energy calculations have seen increased usage in structure-based drug design.
Despite the rising interest, automation of the complex calculations and subsequent analysis …

Modern computational chemistry has reached a stage at which massive exploration into
chemical reaction space with unprecedented resolution with respect to the number of …

The binding free energy calculation of protein–ligand complexes is necessary for research
into virus–host interactions and the relevant applications in drug discovery. However, many …

Introduction: In pharmaceutical design where future drugs are developed by targeting a
specific chosen protein, the evaluation of ligand affinity is crucial. For this very purpose are a …