We have developed a structure-based method to rationally predict single mutations at protein protein interfaces that enhance binding affinities.
We described an approach that combines molecular docking, molecular dynamics, MM-PBSA calculations and conformational analysis to rationally predict piperazine derivatives binding mode with HIV-1 gp120.
The O.I.C. approach was shown to adequately capture the behavior of hollow section beam-columns in a straightforward and simple manner, and its potential for efficiently and rationally predicting carrying capacities was evidenced.
In conclusion, this approach provides a means of rationally predicting and evaluating the proper formulation of GAG/chitosan membranes and may facilitate the rational design of other tissue engineering scaffolds.
Therefore, trust values could be rationally predicted and malicious behaviour shall be identified accurately when compared to other existing mechanisms.
So even back in late 2015, when the best sports analysts rationally predicted that second tier Leicester City would eventually fall from first place, tweets gave the edge to Leicester over Tottenham on who would win the League!
Therefore, methods that rationally predict how similar different organisms might be with respect to biological processes of interest are needed.
Without a better understanding of the mechanism of increased specific productivity, one cannot rationally predict its effect on the glycoform distribution.
To use Eq. 2, however, the MF and OF must be known or rationally predicted.
This study describes an approach for rationally predicting global protein allostery resulting from enzyme ligation to distinctive inhibitor scaffolds.
