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1

Introduction: Noncovalent Interactions

Hobza, Pavel, Řezáč, Jan

Journal:

Chemical Reviews

Year:

2016

Language:

english

File:

PDF, 1.44 MB

english, 2016

2

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

Řezáč, Jan, Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 985 KB

english, 2012

3

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

Řezáč, Jan, Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 655 KB

english, 2013

4

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

Řezáč, Jan, Riley, Kevin E., Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

5

CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods

Řezáč, Jan, Šimová, Lucia, Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 848 KB

english, 2013

6

Spontaneous Transformation in the Pinched Column of the Plasma Focus

Kubes, Pavel, Paduch, Marian, Pisarczyk, Tadeusz, Scholz, Mare, Chodukowski, Tomasz, Klir, Daniel, Kravarik, Jozef, Rezac, Karel, Ivanova-Stanik, Irena, Karpinski, Leslaw, Sadowski, Marek Jan, Tomasze

Journal:

IEEE Transactions on Plasma Science

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

7

Energy Transformations in Column of Plasma-Focus Discharges With Megaampere Currents

Kubes, Pavel, Klir, Daniel, Kravarik, Jozef, Rezac, Karel, Paduch, Marian, Pisarczyk, Tadeusz, Scholz, Marek, Chodukowski, Tomasz, Bienkowska, Barbara, Ivanova-Stanik, Irena, Karpinski, Leslaw, Sadows

Journal:

IEEE Transactions on Plasma Science

Year:

2012

Language:

english

File:

PDF, 279 KB

english, 2012

8

Puffing Deuterium Compressed by a Neon Plasma Sheath at the Initial Poloidal Magnetic Field in Plasma Focus Discharge

Kubes, Pavel, Paduch, Marian, Cikhardt, Jakub, Klir, Daniel, Rezac, Karel, Kravarik, Jozef, Cikhardtova, Bazhima, Kortanek, Jiri, Zielinska, Ewa

Journal:

IEEE Transactions on Plasma Science

Year:

2015

Language:

english

File:

PDF, 13.16 MB

english, 2015

9

Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes

Pecina, Adam, Brynda, Jiri, Vrzal, Lukas, Gnanasekaran, Ramachandran, Horejsi, Magdalena, Eyrilmez, Saltuk, Rezac, Jan, Lepsik, Martin, Rezacova, Pavlina, Hobza, Pavel, Majer, Pavel, Veverka, Vaclav,

Journal:

Year:

2018

Language:

english

File:

PDF, 1.58 MB

english, 2018

10

Personality and professional drivers’ driving behavior

Linkov, Václav, Zaoral, Aleš, Řezáč, Pavel, Pai, Chih-Wei

Journal:

Transportation Research Part F: Traffic Psychology and Behaviour

Year:

2019

Language:

english

File:

PDF, 258 KB

english, 2019

11

Impact of an invasive tree on arthropod assemblages in woodlots isolated within an intensive agricultural landscape

Štrobl, Martin, Saska, Pavel, Seidl, Miroslav, Kocian, Matúš, Tajovský, Karel, Řezáč, Milan, Skuhrovec, Jiří, Marhoul, Pavel, Zbuzek, Bořivoj, Jakubec, Pavel, Knapp, Michal, Kadlec, Tomáš, Fischer, Jo

Journal:

Diversity and Distributions

Year:

2019

Language:

english

File:

PDF, 656 KB

english, 2019

12

Impressive Enrichment of Semiempirical Quantum Mechanics‐Based Scoring Function: HSP90 Protein with 4541 Inhibitors and Decoys

Eyrilmez, Saltuk M., Köprülüoğlu, Cemal, Řezáč, Jan, Hobza, Pavel

Journal:

Year:

2019

File:

PDF, 637 KB

2019

13

On the Nature of DNA-Duplex Stability

Jan Řezáč, Pavel Hobza

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 169 KB

english, 2007

14

Potential-Energy and Free-Energy Surfaces of Glycyl-Phenylalanyl-Alanine (GFA) Tripeptide: Experiment and Theory

Haydee Valdes, Vojtech Spiwok, Jan Rezac, David Reha, Ali G. Abo-Riziq, Mattanjah S. de Vries, Pavel Hobza

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 640 KB

english, 2008

15

Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes

Jan Řezáč, Kevin E. Riley, Pavel Hobza

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 834 KB

english, 2012

16

A halogen-bonding correction for the semiempirical PM6 method

Jan Řezáč, Pavel Hobza

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 396 KB

english, 2011

17

Ecology of Arachnida alien to Europe

Oldřich Nedvěd, Stano Pekár, Pavel Bezděčka, Eva Líznarová, Milan Řezáč, Marcus Schmitt, Lenka Sentenská

Journal:

Year:

2011

Language:

english

File:

PDF, 228 KB

english, 2011

18

Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors

Petr Dobeš, Jindřich Fanfrlík, Jan Řezáč, Michal Otyepka, Pavel Hobza

Journal:

Journal of Computer-Aided Molecular Design

Year:

2011

Language:

english

File:

PDF, 398 KB

english, 2011

19

Disseminated intravascular coagulation associated with toxic epidermal necrolysis (Lyell's syndrome)

JAN KAVASNIČKA, JAN ŘEZÁČ, JIŘÍ ŠVEJDA, HANA DUCHKOVÁ, FRANTIŠEK KAZE, PAVEL ŽALUD, JOSEF RICHTER

Journal:

British Journal of Dermatology

Year:

1979

Language:

english

File:

PDF, 445 KB

english, 1979

20

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

Valdes, Haydee, Pluháčková, Kristýna, Pitonák, Michal, Řezáč, Jan, Hobza, Pavel

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 901 KB

english, 2008

21

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

Řezáč, Jan, Riley, Kevin E., Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 3.68 MB

english, 2012

22

Canadian Steinernematid (Nematoda) Isolates and Their Infectivity, under Cold Conditions, to Greater Wax Moth (Galleria mellonella) Larvae

Zdeněk Mráček, Stanislav Bečvář, Pavel Řezáč, Pavel Kindlmann, John M. Webster

Journal:

Biological Control

Year:

1997

Language:

english

File:

PDF, 64 KB

english, 1997

23

On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes

Pecina, Adam, Přenosil, Ondřej, Fanfrlík, Jindřich, Řezáč, Jan, Granatier, Jaroslav, Hobza, Pavel, Lepšík, Martin

Journal:

Collection of Czechoslovak Chemical Communications

Year:

2011

Language:

english

File:

PDF, 667 KB

english, 2011

24

Stretched DNA Investigated Using Molecular-Dynamics and Quantum-Mechanical Calculations

Řezáč, Jan, Hobza, Pavel, Harris, Sarah A.

Journal:

Biophysical Journal

Year:

2010

Language:

english

File:

PDF, 1.22 MB

english, 2010

25

MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

Sedlak, Robert, Riley, Kevin E., Řezáč, Jan, Pitoňák, Michal, Hobza, Pavel

Journal:

Year:

2013

Language:

english

File:

PDF, 395 KB

english, 2013

26

On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions

Hostaš, Jiří, Řezáč, Jan, Hobza, Pavel

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 717 KB

english, 2013

27

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

Sedlak, Robert, Janowski, Tomasz, Pitoňák, Michal, Řezáč, Jan, Pulay, Peter, Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.19 MB

english, 2013

28

Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction

Šimová, Lucia, Řezáč, Jan, Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.80 MB

english, 2013

29

Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

Kevin E. Riley, Jan Řezáč, Pavel Hobza

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 194 KB

english, 2013

30

Quantum Mechanical Scoring: Structural and Energetic Insights into Cyclin-Dependent Kinase 2 Inhibition by Pyrazolo[1,5-a]pyrimidines

S. Brahmkshatriya, Pathik, Dobes, Petr, Fanfrlik, Jindrich, Rezac, Jan, Paruch, Kamil, Bronowska, Agnieszka, LepsÃk, Martin, Hobza, Pavel

Journal:

Current Computer - Aided Drug Design

Year:

2013

Language:

english

File:

PDF, 306 KB

english, 2013

31

Free-Energy Simulations of Hydrogen Bonding versus Stacking of Nucleobases on a Graphene Surface

Spiwok, Vojtěch, Hobza, Pavel, Řezáč, Jan

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 3.71 MB

english, 2011

32

Search for Drive Parameter of Neutron-Optimized Z-Pinches and Dense Plasma Foci

Klir, Daniel, Kokshenev, Vladimir A., Kubes, Pavel, Labetsky, Aleksey Yu., Paduch, Marian, Rezac, Karel, Shishlov, Alexander V.

Journal:

IEEE Transactions on Plasma Science

Year:

2013

Language:

english

File:

PDF, 526 KB

english, 2013

33

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, J

Journal:

ACS Chemical Biology

Year:

2013

Language:

english

File:

PDF, 1.51 MB

english, 2013

34

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions

Pitoňák, Michal, Řezáč, Jan, Hobza, Pavel

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1007 KB

english, 2010

35

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

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 3.96 MB

english, 2013

36

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

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 2.26 MB

english, 2013

37

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

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.01 MB

english, 2012

38

Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods

Platts, James A., Hill, J. Grant, Riley, Kevin E., Řezáč, Jan, Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 416 KB

english, 2013

39

The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

Lepšík, Martin, Řezáč, Jan, Kolář, Michal, Pecina, Adam, Hobza, Pavel, Fanfrlík, Jindřich

Journal:

Year:

2013

Language:

english

File:

PDF, 2.29 MB

english, 2013

40

Ab Initio Quantum Mechanical Description of Noncovalent Interactions at Its Limits: Approaching the Experimental Dissociation Energy of the HF Dimer

Řezáč, Jan, Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 429 KB

english, 2014

41

Erratum to “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures”

Řezáč, Jan, Riley, Kevin E., Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 184 KB

english, 2014

42

Density-Functional, Density-Functional Tight-Binding, and Wave Function Calculations on Biomolecular Systems †

Kubař, Tomáš, Jurečka, Petr, Černý, Jiří, Řezáč, Jan, Otyepka, Michal, Valdés, Haydée, Hobza, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 266 KB

english, 2007

43

Evaluation of composite schemes for CCSDT(Q) calculations of interaction energies of noncovalent complexes

Demovičová, Lucia, Hobza, Pavel, Řezáč, Jan

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.77 MB

english, 2014

44

The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes

Riley, Kevin E., Řezáč, Jan, Hobza, Pavel

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.44 MB

english, 2012

45

MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

Riley, Kevin E., Řezáč, Jan, Hobza, Pavel

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

46

Neutron Production From a Small Modified Plasma Focus Device

Kubes, Pavel, Kravarik, Jozef, Klir, Daniel, Kortanek, Jiri, Rezac, Karel

Journal:

IEEE Transactions on Plasma Science

Year:

2012

Language:

english

File:

PDF, 730 KB

english, 2012

47

[IEEE 2007 IEEE International Pulsed Power Plasma Science Conference (PPPS 2007) - Albuquerque, NM (2008.6.17-2007.6.22)] 2007 16th IEEE International Pulsed Power Conference - Time resolving study of D-D reaction at the plasma focus device

Kubes, Pavel, Klir, Daniel, Kravarik, Jozef, Rezac, Karel, Litseva, Ekaterina, Ivanova-Stanik, Irena, Karpinski, Leslaw, Paduch, Marian, Scholz, Marek, Schmidt, Hellmut, Sadowski, Marek J.

Year:

2007

Language:

english

File:

PDF, 798 KB

english, 2007

48

[IEEE 2007 IEEE Pulsed Power Plasma Science Conference - Albuquerque, NM, USA (2007.06.17-2007.04.22)] 2007 IEEE Pulsed Power Plasma Science Conference - Reconstruction of D-D Neutron Energy Spectra with a Small Number of the Time-Resolved Neutron Detectors

Rezac, Karel, Klir, Daniel, Kubes, Pavel, Czech, Josef Kravarik

Year:

2007

Language:

english

File:

PDF, 52 KB

english, 2007

49

[IEEE 2007 IEEE Pulsed Power Plasma Science Conference - Albuquerque, NM, USA (2007.06.17-2007.04.22)] 2007 IEEE Pulsed Power Plasma Science Conference - Time Resolving Study of D-D Reaction at the Plasma Focus Device

Kubes, Pavel, Klir, Daniel, Kravarik, Jozef, Rezac, Karel, Ivanova-Stanik, Irena, Karpinski, Leslaw, Paduch, Marian, Scholz, Marek, Schmidt, Hellmut, Sadowski, Marek J.

Year:

2007

Language:

english

File:

PDF, 53 KB

english, 2007

50

Transformation of the Pinched Column at a Period of the Neutron Production

Kubes, Pavel, Paduch, Marian, Pisarczyk, Tadeusz, Scholz, Marek, Klir, Daniel, Kravarik, Jozef, Rezac, Karel, Chodukowski, Tomasz, Ivanova-Stanik, Irena, Karpinski, Leslaw, Zielinska, Eva, Tomaszewski

Journal:

IEEE Transactions on Plasma Science

Year:

2010

Language:

english

File:

PDF, 1.09 MB

english, 2010