The Group

The group for computer-aided chemistry (Informatikgestützte Chemie, IGC) was established at the Department of Chemistry of the ETH in 1990 by Wilfred van Gunsteren. The creation of this chair was meant to stimulate the development of computational methodology and its applications for molecular systems in the department and at the ETH, and to integrate this methodology in the educational program. The major research interest of the IGC group is to develop methodology to simulate the behavior of biomolecular systems and thus to investigate their function at the atomic level. Currently the major areas of research are:

Biomolecular force field development, including polarisability and supra-molecular coarse-graining
Interpretation of CD, NMR and X-ray experiments using simulation
Development of methods to compute binding free energies and entropies of protein-ligand complexes
Simulation of peptide folding and association under different conditions
Simulation of lipid bilayer membranes with proteins
Development and distribution of software for biomolecular simulation

Reviews

The references to publications are coded according to the IGC DownloadMD publication list (PDF, 888 KB).

[90.06] Biomolecular simulation
[93.29] Computation of free energy
[94.14] Biomolecular solvation
[94.46] Fundamentals of drug design
[95.25] Search and sampling techniques
[95.29] Computer simulation of protein motion
[98.03] Validation of simulation
[99.01] Force fields
[99.14] Biomolecular structure refinement
[01.23] Biomolecular simulation
[01.34] MD of biomolecules
[02.08] MD simulation
[02.38] Computation of free energy
[03.01] Structure refinement of biomolecules
[04.09] Computation of entropy
[05.31] Polarisability in molecular simulation
[06.16] Biomolecular modelling
[06.48] Computation of configurational entropy
[07.02] Molecular dynamics and drug design
[07.19] Search and sampling methods
[07.12] Simulation of folding equilibria
[07.22] Driving forces of biomolecular solvation and association
[08.04] Biomolecular simulation: history and perspectives
[08.05] Molecular simulation as an aid to experimentalists
[08.14] Computer simulation of biomolecular systems: Where do we stand?
[09.28] Basic ingredients of free energy calculations: a review
[12.21] On developing coarse-grained models for biomolecular simulation: a review
[12.33] Thirty-five years of biomolecular simulation: development of methodolgy, force fields, and software
[13.01] Academic behavior
[13.06] Multi-resolution simulation in chemistry: methodological issues
[14.10] Practical aspects of free-energy calculations
[15.16] Peer review
[16.05] PhD work
[16.08] Deriving molecular structure from experimental data
[16.09] Publication of research results