Charged and polar groups, through forming ion pairs, hydrogen bonds, and other less
specific electrostatic interactions, impart important properties to proteins. Modulation of the …

The process of hunt of a lead molecule is a long and a tedious process and one is often
demoralized by the endless possibilities one has to search through. Fortunately …

Computational docking is the prediction or modeling of the three-dimensional structure of a
biomolecular complex, starting from the structures of the individual molecules in their free …

Docking techniques in pharmacology: How much promising? - ScienceDirect Skip to main
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We present a set of protocols showing how to use the 3DNA suite of programs to analyze,
rebuild and visualize three-dimensional nucleic-acid structures. The software determines a …

Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …

Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …

Here we present version 2.0 of HADDOCK, which incorporates considerable improvements
and new features. HADDOCK is now able to model not only protein–protein complexes but …

There is a growing interest in structural studies of DNA by both experimental and
computational approaches. Often, 3D-structural models of DNA are required, for instance, to …

A major obstacle to understanding the functional importance of dimerization between class
AG protein–coupled receptors (GPCRs) has been the methodological limitation in achieving …