docking – TechConnect Briefs

Modeling of Polymer-Drug Interactions in Biodegradable Tyrosine-Based Nanospheres Using Molecular Dynamics Simulations and Docking

Costache A.D., Sheihet L., Knight D.D., Kohn J., Rutgers University, US

The intensive labor and high cost of developing new vehicles for the delivery of drugs in a controlled manner, highlights the need for a change in their discovery process. Predictive computational models can be used [...]

A Simple Surface Representation Scheme for Rigid Body Docking

Tripathi V.K., Dasgupta B., Deb K., Voruganti H.K., Indian Institute of Technology, IN

In this paper, a new approach is proposed for modeling the surface patches of protein molecules for rigid body docking. The scheme presented in this paper for surface representation is simple and efficient. The proposed [...]

Replica Exchange Molecular Dynamics Toolkit for Drug-receptor Docking

Ito M., Nishikawa T., Nagashima U., National Institute of Advanced Industrial Science and Technology, JP

In this post-genomic era, much attention is focused on the 3D structure and flexibility of protein molecules for the rational drug design. Although the structure information provides a good starting point for estimating the ligand-protein [...]