Free-energy calculations in the framework of classical molecular dynamics simulations are
nowadays used in a wide range of research areas including solvation thermodynamics …

Here, we give an overview of the small molecule hydration portion of the SAMPL4
challenge, which focused on predicting hydration free energies for a series of 47 small …

The transport of ferrihydrite colloid (FHC) through porous media is influenced by anions (eg,
PO43–) and cations (eg, Ca2+) in the aqueous environment. This study investigated the …

To test and validate the Automated force field Topology Builder and Repository (ATB;
http://compbio. biosci. uq. edu. au/atb/) the hydration free enthalpies for a set of 214 drug-like …

Membrane permeability is a key property to consider during the drug design process, and
particularly vital when dealing with small molecules that have intracellular targets as their …

Solvation free energies can now be calculated precisely from molecular simulations,
providing a valuable test of the energy functions underlying these simulations. Here we …

Ongoing advances in force field and computer hardware development enable the use of
molecular dynamics (MD) to simulate increasingly complex systems with the ultimate goal of …

α-Helical antimicrobial peptides (AMPs) generally have facially amphiphilic structures that
may lead to undesired peptide interactions with blood proteins and self-aggregation due to …

Bioflavonoids are the largest group of plant-derived polyphenolic compounds with diverse
biological potential and have also been proven efficacious in the treatment of Severe Acute …

The development of dynamic imine bonds offers a solution to the recycling and repair issues
related to conventional petroleum-based thermosetting resins and provides a closed-loop …