The MDMM 2010 meeting was devoted to presentations of current computational methods and their applications in molecular modeling, the design of molecular materials, and related fields. This conference continues a tradition of alternating Polish–Czech–American meetings that have taken place in the Czech Republic and Poland since 2003. The MDMM 2010 meeting in Wrocław, Poland included the following sessions: modeling molecular materials for hydrogen storage, modeling molecular materials for nanotechnology, advances in computational methods, modeling biomolecules, drug design, modeling chemical reactions, modeling interactions in molecular materials, progress in predicting biomolecular structure, and catalyst and biocatalyst design (for more details see http://www.mdmm.pl/2010/). MDMM 2010 speakers presenting either experimental or theoretical work included (among others) T. Brinck (Stockholm, Sweden), J. Bujnicki (Warsaw, Poland), J. Burda (Prague, Czech Republic), H. Cheng (Singapore), T. Cierpicki (Ann Arbor, USA), I. Cukrowski (Pretoria, South Africa), P Cysewski (Bydgoszcz, Poland), K. Ghio (Pisa, Italy), S. Filipek (Warsaw, Poland), J. Grembecka (Ann Arbor, USA), P. Kozłowski (Louisville, KY, USA), Z. Latajka (Wrocław, Poland), B. Lesyng (Warsaw, Poland), A. Lodola (Parma, Italy), A. Michalak (Kraków, Poland), V. Moliner (Castelloe la Plana, Spain), J. S. Murray (Cleveland, OH, USA), M. Neumann (Avantgarde, France), P. Paneth (Łódź, Poland), P. Politzer (New Orleans, USA), M. Samoc (Wrocław, Poland), O. Shishkin (Kharkov, Ukraine), A. Tachibana (Kyoto, Japan), and K. Yoshizawa (Fukuoka, Japan),

In addition, 66 posters were presented during two afternoon poster sessions.

The 29 articles published in this volume highlight the wide variety of contributions to the conference. We would like to express our sincere gratitude to all the authors for their contributions.