Open Positions: Motivated and molecular simulations inclined Ph.D. and M.Sc. students always welcome!


  • "One should not increase, beyond what is necessary, the number of entities required to explain anything."
    [ Occam's razor ]
  • "For every phenomenon, however complex, someone will eventually come up with a simple and elegant theory. This theory will be wrong."
    [ Rothchild's rule ]
  • "The "reductionism" of evolutionary science is purely tactical. We do what we can do in the face of an awsome amount of diversity and complexity."
    [ Tactical reductionism by Richerson and Boyd ]


January 5, 2018

Throughout the year 2017, I participated, as (maybe) an expert on memory of water, on a Statement on homeopathy by the European Academies Science Advisory Council (EASAC). The whole report with a typical Brussels language title "Homeopatic products and practices: assessing the evidence and ensuring consistency in regulating medical claims in the EU" can be downloaded here. The common language title of our report may be something like "Hey guys, do not even try to use the memory-of-water explanation, homeopathy is placebo at best, so why don't you call it like this?". We are far from calling for a ban on homeopatic products since we fully respect the freedom of customers choice. At the same time, patients have the right for evidence-based information and should be protected from false advertisement. Therefore, we make the following recommendations (citing from our report):

  1. There should be consistent regulatory requirements to demonstrate efficacy, safety and quality of all products for human and veterinary medicine, to be based on verifiable and objective evidence, commensurate with the nature of the claims being made. In the absence of this evidence, a product should be neither approvable nor registrable by national regulatory agencies for the designation medicinal product.
  2. Evidence-based public health systems should not reimburse homeopathic products and practices unless they are demonstrated to be efficacious and safe by rigorous testing.
  3. The composition of homeopathic remedies should be labelled in a similar way to other health products available: that is, there should be an accurate, clear and simple description of the ingredients and their amounts present in the formulation.
  4. Advertising and marketing of homeopathic products and services must conform to established standards of accuracy and clarity. Promotional claims for efficacy, safety and quality should not be made without demonstrable and reproducible evidence.

There has been a surprising surge of interest in our report by the media recently, but only time will tell what impact on the public and policy makers it's gonna have. At the very least, I learnt a lot about placebo...and found on the web this nice cartoon on memory of water.

December 31, 2017 - All good in 2018 from solvated electrons!

December 15, 2017 - Congratulations to winners of the 2017 Martina Roeselová Memorial Fellowship


This year fellowship aimed at supporting Ph.D. students and postdocs raising small kids goes to Barbora Planková, Kateřina Sam, Lucie Pokorná, Adéla Melcrová, and their families. Big thanks to all generous donors and members of the selection comittee!

December 15, 2017


Happy Ph.D. graduation, Štěpán!

We will miss you, but know you will do great as a postdoc in Paris...

December 5, 2017 - Congratulations to the winner and finalists of the 2017 Dream Chemistry Award

dca2017 This year winner of the Dream Chemistry Award is Jessica Kramer from the Univeristy of Utah. The remaining finalists are Justin Chalker (Flinders University), Rob Ameloot (KU Leuven), Nathan Crook (Washington University), and Yogesh Surendranath (MIT). Thank you Bára, Dušan, Robert, members of the jury, IOCB, and TTO for help and support!


October 2017

PNAS has just published our discovery of a binding motif which holds together arginine-rich cationic peptides. We know from school that ions or charged groups carrying a charge of the same sign repel each other. In aqueous media, however, this electrostatic repulsion is significantly reduced and can be compensated by other molecular forces. Using molecular dynamics and X-ray scattering our international team encompassing Lund, Prague, Grenoble, and Zagreb, unraveled a new binding pattern, wherein the positively charged side chains of arginine amino acids bind to each other in the presence of negatively charged terminal groups or side chains of peptides or proteins. Subsequently, we have identified an analogous motif in more than two hundred biologically significant structures in the protein database. Our findings provide the key to the understanding of the self-association mechanism in oligo-arginines with implications for ther potential biological roles including a cell penetration ability.


July 2017

In the role of a Journal of Physical Chemistry editor
We have just published with my colleague-editor Arun Yethiraj a viewpoint on how we think a suitable manuscript for JPC on biomolecular or polymer simulation should look like. Maybe you'll find this useful or at least amusing...


March 2017

We have published with our experimental and computational colleagues our best attempt to summarize what we know about the Hofmeister series today. In the last decade, we have been obsessed with ion-specific (Hofmeister) effects on proteins and this Feature Article may be viewed as a sort of therapy converting an unhealthy obsession into a molecular understanding.