From computational quantum chemistry to computational biology: experiments and computations are (full) partners

Optimization in Computational Chemistry and Molecular Biology

The past decade has brought major advances in the quality and variety of methods for computerized drug design and molecular docking, making the area ripe for the implementation of hybrid algorithms. Hybrid methods create improved algorithms from existing ones by mixing techniques in a way that maximizes advantages and minimizes disadvantages. Here, we outline a hybrid method for molecular docki...

From bioinformatics to computational biology.

It is quite ironic that the uncertainty about the number of human genes (28,000–120,000) (Ewing and Green 2000; Liang et al. 2000; Roest Crollius et al. 2000) appears to increase as the determination of the human genome sequence is nearing completion. I shall contend here that this paradox reveals deep epistemological problems, and that “bioinformatics”—a term coined in 1990 to define the use o...

Metals in Chemistry and Biology : Computational Chemistry Studies

Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering

Getting started in computational quantum chemistry

In the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more efficient techniques through parallelization of the calculations and the advent of density functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chemical systems with a total number of atoms ...