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Chemistry (Weinheim an Der Bergstrasse, Germany)|December 22, 2006
On the nature of DNA-duplex stabilityJan Rezác, Pavel HobzaPhysical Chemistry Chemical Physics : PCCP|July 13, 2010
Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactionsMichal Pitonák, Jan Rezác, Pavel HobzaBiophysical Journal|January 16, 2010
Stretched DNA investigated using molecular-dynamics and quantum-mechanical calculationsJan Rezác, Pavel Hobza, Sarah A HarrisPhysical Chemistry Chemical Physics : PCCP|May 10, 2008
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force fieldHaydee Valdes, Kristýna Pluhácková, Michal Pitonák, et al.The Journal of Physical Chemistry. B|June 9, 2011
Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential failsPetr Dobes, Jan Rezác, Jindrich Fanfrlík, et al.The Journal of Physical Chemistry. B|November 4, 2008
Interpretation of protein/ligand crystal structure using QM/MM calculations: case of HIV-1 protease/metallacarborane complexJindrich Fanfrlík, Jirí Brynda, Jan Rezác, et al.The Journal of Physical Chemistry. B|September 16, 2010
A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligandsJindrich Fanfrlík, Agnieszka K Bronowska, Jan Rezác, et al.Proceedings of the National Academy of Sciences of the United States of America|June 16, 2010
Surface residues dynamically organize water bridges to enhance electron transfer between proteinsAurélien de la Lande, Nathan S Babcock, Jan Rezác, et al.The Journal of Physical Chemistry. A|May 9, 2008
Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfacesRobert Vácha, Lukasz Cwiklik, Jan Rezác, et al.Journal of Medicinal Chemistry|October 31, 2009
Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranesPavlína Rezácová, Jana Pokorná, Jirí Brynda, et al.Pageof 1