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

Highlights•Implicit solvent replaces explicit water by a potential of mean force.•Popular
models are SASA, VOL and Generalized Born.•Implicit solvent is used in MD, protein …

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 …

We describe a general methodology for designing an empirical scoring function and provide
smina, a version of AutoDock Vina specially optimized to support high-throughput scoring …

This work provides a curated database of experimental and calculated hydration free
energies for small neutral molecules in water, along with molecular structures, input files …

Quantitative prediction of physical properties of liquids is important for many applications.
Computational methods based on either explicit or implicit solvent models can be used to …

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

Computational techniques see widespread use in pharmaceutical drug discovery, but
typically prove unreliable in predicting trends in protein-ligand binding. Alchemical free …

Accurate modeling of the solvent environment for biological molecules is crucial for
computational biology and drug design. A popular approach to achieve long simulation time …

The Li–S battery (secondary cell or redox flow) technology is a promising future alternative
to the present lithium intercalation-based energy storage, and, therefore, a molecular level …