Pekka Mark

Structure and dynamics of liquid water with different long‐range interaction truncation and temperature control methods in molecular dynamics simulations

Lennart Nilsson, Pekka Mark, L. Nilsson, 2002, J. Comput. Chem..

The MIPS mammalian protein?Cprotein interaction database

Dmitrij Frishman, Hans-Werner Mewes, Matthias Oesterheld, 2005, Bioinform..

Molecular Dynamics Simulations of the Ala-Pro Dipeptide in Water: Conformational Dynamics of Trans and Cis Isomers Using Different Water Models

Lennart Nilsson, Pekka Mark, 2001 .

Analysis of nasturtium TmNXG1 complexes by crystallography and molecular dynamics provides detailed insight into substrate recognition by family GH16 xyloglucan endo‐transglycosylases and endo‐hydrolases

Pekka Mark, Fredrika Gullfot, Harry Brumer, 2009, Proteins.

Recipe of Polarized One-Electron Potential Optimization for Development of Polarizable Force Fields.

Hans Ågren, Setsuko Nakagawa, Pekka Mark, 2007, Journal of chemical theory and computation.