Sentence examples for explicit waters from inspiring English sources

However, the derivation of the complete free-energy profile requires the accurate modeling of kinetics, especially the role of explicit waters.

Simulations were performed with explicit water (TIP3P) and methanol.

Here, the fibril was solvated using explicit water molecules modeled as TIP3P.

Shaker is further accelerated by simulated annealing and uses all benefits of explicit water model and target flexibility.

Explicit water molecules surrounding the ligand within 7 Å are shown with sticks and light blue surface.

The theoretical results reported in the present work iterated the necessity to include explicit water molecules in the model calculations.

Explicit water molecules were used with the double goal of simulating aqueous environment and keeping the system from falling apart.

We use a spatially explicit water quality dataset, along with a wealth of landscape, economic, geographic, and demographic variables.

The flexible design templates are generated using molecular dynamics simulations with both Generalized Born implicit solvation and explicit water molecules.

To analyze the dynamic behaviour of the complexes, extensive molecular dynamics simulations were carried out in explicit water.

As a result, a spatially explicit water inventory has been created, which contains the volumes of water consumed in the different regions of the world.