Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
Gráfová, Lucie, Pitoňák, Michal, Řezáč, Jan, Hobza, Pavel
Published in Journal of chemical theory and computation (10.08.2010)
Published in Journal of chemical theory and computation (10.08.2010)
Get full text
Journal Article
Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
Riley, Kevin E, Platts, James A, Řezáč, Jan, Hobza, Pavel, Hill, J. Grant
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.04.2012)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (26.04.2012)
Get full text
Journal Article
Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds
Riley, Kevin E., Murray, Jane S., Fanfrlík, Jindřich, Řezáč, Jan, Solá, Ricardo J., Concha, Monica C., Ramos, Felix M., Politzer, Peter
Published in Journal of molecular modeling (01.11.2013)
Published in Journal of molecular modeling (01.11.2013)
Get full text
Journal Article
Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine
Riley, Kevin E., Murray, Jane S., Fanfrlík, Jindřich, Řezáč, Jan, Solá, Ricardo J., Concha, Monica C., Ramos, Felix M., Politzer, Peter
Published in Journal of molecular modeling (01.12.2011)
Published in Journal of molecular modeling (01.12.2011)
Get full text
Journal Article
Modulation of Aldose Reductase Inhibition by Halogen Bond Tuning
Fanfrlík, Jindřich, Kolář, Michal, Kamlar, Martin, Hurný, David, Ruiz, Francesc X, Cousido-Siah, Alexandra, Mitschler, André, Řezáč, Jan, Munusamy, Elango, Lepšík, Martin, Matějíček, Pavel, Veselý, Jan, Podjarny, Alberto, Hobza, Pavel
Published in ACS chemical biology (15.11.2013)
Published in ACS chemical biology (15.11.2013)
Get full text
Journal Article
Malonate-based inhibitors of mammalian serine racemase: Kinetic characterization and structure-based computational study
Vorlová, Barbora, Nachtigallová, Dana, Jirásková-Vaníčková, Jana, Ajani, Haresh, Jansa, Petr, Řezáč, Jan, Fanfrlík, Jindřich, Otyepka, Michal, Hobza, Pavel, Konvalinka, Jan, Lepšík, Martin
Published in European journal of medicinal chemistry (07.01.2015)
Published in European journal of medicinal chemistry (07.01.2015)
Get full text
Journal Article
QM/MM Calculations Reveal the Different Nature of the Interaction of Two Carborane-Based Sulfamide Inhibitors of Human Carbonic Anhydrase II
Pecina, Adam, Lepšík, Martin, Řezáč, Jan, Brynda, Jiří, Mader, Pavel, Řezáčová, Pavlína, Hobza, Pavel, Fanfrlík, Jindřich
Published in The journal of physical chemistry. B (19.12.2013)
Published in The journal of physical chemistry. B (19.12.2013)
Get full text
Journal Article
Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes
Fanfrlík, Jindřich, Holub, Josef, Růžičková, Zdeňka, Řezáč, Jan, Lane, Paul D., Wann, Derek A., Hnyk, Drahomír, Růžička, Aleš, Hobza, Pavel
Published in Chemphyschem (04.11.2016)
Published in Chemphyschem (04.11.2016)
Get full text
Journal Article
A dual-fMRI investigation of the iterated Ultimatum Game reveals that reciprocal behaviour is associated with neural alignment
Shaw, Daniel J, Czekóová, Kristína, Staněk, Rostislav, Mareček, Radek, Urbánek, Tomáš, Špalek, Jiří, Kopečková, Lenka, Řezáč, Jan, Brázdil, Milan
Published in Scientific reports (18.07.2018)
Published in Scientific reports (18.07.2018)
Get full text
Journal Article
Quantum Mechanics-Based Scoring Rationalizes the Irreversible Inactivation of Parasitic Schistosoma mansoni Cysteine Peptidase by Vinyl Sulfone Inhibitors
Fanfrlík, Jindřich, Brahmkshatriya, Pathik S, Řezáč, Jan, Jílková, Adéla, Horn, Martin, Mareš, Michael, Hobza, Pavel, Lepšík, Martin
Published in The journal of physical chemistry. B (05.12.2013)
Published in The journal of physical chemistry. B (05.12.2013)
Get full text
Journal Article
Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems
Hostaš, Jiří, Jakubec, Dávid, Laskowski, Roman A, Gnanasekaran, Ramachandran, Řezáč, Jan, Vondrášek, Jiří, Hobza, Pavel
Published in Journal of chemical theory and computation (08.09.2015)
Published in Journal of chemical theory and computation (08.09.2015)
Get full text
Journal Article
The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition
Fanfrlík, Jindřich, Ruiz, Francesc X, Kadlčíková, Aneta, Řezáč, Jan, Cousido-Siah, Alexandra, Mitschler, André, Haldar, Susanta, Lepšík, Martin, Kolář, Michal H, Majer, Pavel, Podjarny, Alberto D, Hobza, Pavel
Published in ACS chemical biology (17.07.2015)
Published in ACS chemical biology (17.07.2015)
Get full text
Journal Article
New Insight into the Nature of Bonding in the Dimers of Lappert’s Stannylene and Its Ge Analogs: A Quantum Mechanical Study
Sedlak, Robert, Stasyuk, Olga A, Fonseca Guerra, Célia, Řezáč, Jan, Růžička, Aleš, Hobza, Pavel
Published in Journal of chemical theory and computation (12.04.2016)
Published in Journal of chemical theory and computation (12.04.2016)
Get full text
Journal Article