Motivation: Protein–protein complexes are known to play key roles in many cellular processes. However, they are often not accessible to experimental study because of their low s...
In order to compute polarization energy of biomolecules, we describe a boundary element approach to solving the linearized Poisson–Boltzmann equation. Our approach combines sever...
Chandrajit L. Bajaj, Shun-Chuan Albert Chen, Alexa...
We investigate how it is possible to shape robot behaviour adopting a molecular or molar point of view. These two ways to approach the issue are inspired by Learning Psychology, wh...
Abstract. The rational approach to pharmaceutical drug design begins with an investigation of the relationship between chemical structure and biological activity. Information gaine...
A new computational framework is developed for the evolutionary determination of molecular crystal structures using the Shake-and-Bake methodology. Genetic algorithms are performe...