… Taking this point into consideration, all of our selected monomers are reasonably small, so
that secondary interaction (interaction between other parts of two interacting monomers) can …

… method for predicting protein–ligand-binding sites based on … the van der Waals interaction
energy between a protein and … of the probes with low interaction energies to identify the most …

… of “typical” binding free energies for important noncovalent interactions types and refer him/…
because estimating free energies has a large practical utility, eg, for predicting the affinities of …

… short of predicting reliable three-body interaction energies. … of the three-body interaction
energies in the DFT-D schemes … are able to predict accurately the total interaction energy for a …

… obtained from MM-PBSA can show large statistical errors due to numerically small
interaction energies that need to be calculated from subtraction of numerically large and slowly …

… interactions and processes such as hydrophobic, hydrogen-bonding, and electrostatic
interactions … All these interactions have been accurately predicted with TIES within the limits of the …

… data, the remaining three polarizable PEFs (TTM4-F, POLI2VS, and SCME) considered
in this analysis also predict a different energy order compared to the CCSD(T)-F12 results. …

… used to predict which proteins in a cellular system may interact.… predicted complexes and
to estimate binding affinities based … prediction of the binding free energy for a template-based …

… for the mechanisms of conformational changes and interactions of hERRγ when binding
to … (MD) simulations with energy prediction (MM-PBSA and solvated interaction energy (SIE)). …

… lattice energies by correcting two-body interactions with a higher level of theory in a
fragment-based approach and predicting … Corrected lattice energies with commonly used density …