Computer Chemistry Consultancy - XML4Pharma, Schlossbergstr. 20, 78224 Singen, Germany, +49 7731 975044,

Molecular Modeling and Computational Chemistry

Jozef Aerts, the founder of Computer Chemistry Consultancy has almost 15 years of experience in the area of molecular modeling / computational chemistry.

  • 1991 - 2000: Akzo Nobel Corporate/Central Research: Computational Chemistry Group
  • 2002 - 2004: University of Basel: BioInformatics Group (prof.Schwede)
  • 2004 - : Independent Consultant

We have an excellent overview of the molecular modeling packages available on the market, their strengths, their weaknesses, and their cost-efficiency. For a good number of these packages, we regularly develope add-ons, extensions, macro's. Where needed functionality was missing in a package, we often developed it ourselve (see our publications).

Computer Chemistry Consultancy helps you increasing your Molecular Modeling efficiency with the following services:

Package Selection Method Development Web Enabling Script Development

  • Package selection: starting from YOUR needs and situation, we can help you find the most suitable molecular modeling package. Remember that we are fully independent from any computational chemistry company.

  • Method selection in computational chemistry: starting from YOUR research problem, we help you to find or develop the right strategies and methods to solve the research problem.

  • Package evaluation: when you have been offered to evaluate a computational chemistry package, we can assist your scientists in the evaluation. For not-too-large packages, we can have an evaluation done for you. In all cases, YOUR needs are the basis of the evaluation.

  • Method development: often, computational chemistry packages just lack that functionality YOU need. Computer Chemistry Consultancy can help you to develop the right method (and convert it into software) and, if desired, connect it to your excisting computational chemistry software.

  • Efficiency-increase: molecular modeling and computational chemistry software is expensive. Vendors try to sell you as many individual licenses as possible. Computer Chemistry Consultancy can help you to find solutions so that you get maximum functionality at relative low cost.

  • Web-enabling: Computational chemistry packages often have the heavy-duty work performed in the background, e.g. on a remote computer. Software vendors however require that you buy an expensive graphical interface license for each workstation/PC workplace. Often, it is much more cost-efficient, to have a web interface, so that a large number of users can use the software without extra costs.

  • Development of macro's, scripts, strategies. We have gained a lot of experience in developing scripts and macros for the following packages:

    Cerius2 Insight/Discover (TCL) NAMD and VMD
    Charmm Gromos and Gromacs MOE (SVL)
    Marvin Beans and software (Java) Tinker Mopac

  • Implementation: Although most computational chemistry packages are nowadays rather easy to install, you may have special requirements, such as enabling data exchange between different packages, or with your own software, databases and systems. With our rich experience, we can help you with all customization, implementation and connectivity problems.

Diels-Alder Reaction - Rubber stabilizing Agents - click to see movie (2.0 MB) Surfactants interaction with oil drops (1997) - click to enlarge Inversed Micelle formation at water-oil interface (1997) - click to enlarge (0.9 MB) Dendrimers and Hyperbranched Polymers - click to see a movie (2.2 MB) Soft Matter - polymer membranes and materials - click to see a movie (0.6 MB) Shear Deformation - click to see movie (1.5 MB) Protein Folding - click to see a movie (0.4 MB)

Computer Chemistry Consultancy, March 2004

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