Lubomír Rulíšek graduated in Physical Chemistry at the Faculty of Science, Charles University (1995). He received his Ph.D. degree in organic chemistry at the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences (IOCB) in 2001. In 2002-2004 he was a postdoctoral fellow at the Lund University (Sweden). Since 2004 he has been working at the IOCB,; since 2007 as the head of the junior and since 2012 as the head of the senior scientific group. In 2013, he received his DSc. degree, and in 2019 he became an Associate Professor at the Faculty of Science, Charles University, in the field of physical chemistry. He has been a supervisor of several Ph.D. students (4 successful PhD graduates and currently 3 doctoral students). Since 2022, he has been a member of the Board of the Academy of Sciences of the Czech Republic for the scientific degree of Doctor of Science (DSc.).

The group of L. Rulíšek focuses on applications of theoretical chemistry methods in chemistry, biochemistry and biology. Specifically, it encompasses the study of reaction mechanisms of metalloproteins, hybrid methods of quantum and molecular mechanics (QM/MM), protein-ligand interactions, understanding the structure of proteins "from the first principles (ab initio)", or computational electrochemistry. L. Rulíšek is the author of more than 120 publications in peer-reviewed journals, which were cited approximately 3,000 times without any self-citations. His H-index is 38.