Accounting for water molecules in drug design

The role of water molecules in computational drug design.

Although water molecules are small and only consist of two different atom types, they play various roles in cellular systems. This review discusses their influence on the binding process between biomacromolecular targets and small molecule ligands and how this influence can be modeled in computational drug design approaches. Both the structure and the thermodynamics of active site waters will b...

Accounting for Values in Design

Designated magnetic field design for magnetic drug guidance in BNCT

In this paper, a local magnetic field was designed and simulated using a Helmholtz coil along with a ferromagnetic core with an appropriate geometric Structure to concentrate a magnetic flux. This field can be used for magnetic guiding of Boron-borne drugs in BNCT.

Evolving Molecules for Drug Design Using Genetic Algorithms

1 Abstract We present a genetic algorithm to evolve molecular structures which represent possible drugs that bind to a given protein target receptor, using a tree-structured representation in which each non-empty node represents a functional group. We assume a given target protein structure with known essential residues. We derive the placement of the functional groups in each chromosome from b...

investigating the integration of translation technologies into translation programs in iranian universities: basis for a syllabus design in translation technology

today, information technology and computers are indispensable tools of any profession and translation technologies have become an indispensable part of translator’s workstation. with the increasing demands for high productivity and speed as well as consistency and with the rise of new demands for translation and localization, it is necessary for translators to be familiar with market demands an...