Rezac, Jan: search on Z-Library

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51

The SQM/COSMO Filter: Reliable Native Pose Identification Based on the Quantum-Mechanical Description of Protein–Ligand Interactions and Implicit COSMO Solvation

Pecina, Adam, Meier, René, Fanfrlik, Jindrich, Lepsik, Martin, Řezáč, Jan, Hobza, Pavel, Baldauf, Carsten

Journal:

Chemical Communications

Year:

2016

Language:

english

File:

PDF, 700 KB

english, 2016

52

Prediction of Speech Quality Based on Resilient Backpropagation Artificial Neural Network

Orcik, Lukas, Voznak, Miroslav, Rozhon, Jan, Rezac, Filip, Slachta, Jiri, Toral-Cruz, Homero, Lin, Jerry Chun-Wei

Journal:

Wireless Personal Communications

Year:

2016

Language:

english

File:

PDF, 1.81 MB

english, 2016

53

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

Journal:

Scientific Reports

Year:

2018

Language:

english

File:

PDF, 1.96 MB

english, 2018

54

QM/MM Calculations with deMon2k

Salahub, Dennis, Noskov, Sergei, Lev, Bogdan, Zhang, Rui, Ngo, Van, Goursot, Annick, Calaminici, Patrizia, Köster, Andreas, Alvarez-Ibarra, Aurelio, Mejía-Rodríguez, Daniel, Řezáč, Jan, Cailliez, Fabi

Journal:

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

55

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling

Řezáč, Jan, Lévy, Bernard, Demachy, Isabelle, de la Lande, Aurélien

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 391 KB

english, 2012

56

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

57

Cover Picture: Binding Energies of the π-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations (Chem. Eur. J. 18/2015)

Řezáč, Jan, Nachtigallová, Dana, Mazzoni, Federico, Pasquini, Massimiliano, Pietraperzia, Giangaetano, Becucci, Maurizio, Müller-Dethlefs, Klaus, Hobza, Pavel

Journal:

Chemistry - A European Journal

Year:

2015

File:

PDF, 977 KB

2015

58

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

59

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

60

[IEEE 2015 38th International Conference on Telecommunications and Signal Processing (TSP) - Prague, Czech Republic (2015.7.9-2015.7.11)] 2015 38th International Conference on Telecommunications and Signal Processing (TSP) - Modelling the impact of network features on speech quality in voice over IP

Rozhon, Jan, Rezac, Filip, Slachta, Jiri, Voznak, Miroslav

Year:

2015

Language:

english

File:

PDF, 1.20 MB

english, 2015

61

Structure and energetics of the anisole–Ar n (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations

Mazzoni, Federico, Becucci, Maurizio, Řezáč, Jan, Nachtigallová, Dana, Michels, François, Hobza, Pavel, Müller-Dethlefs, Klaus

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.01 MB

english, 2015

62

Surface residues dynamically organize water bridges to enhance electron transfer between proteins

Aurélien de la Lande, Nathan S. Babcock, Jan Řezáč, Barry C. Sanders, Dennis R. Salahub and David N. Beratan

Journal:

Proceedings of the National Academy of Sciences

Year:

2010

Language:

english

File:

PDF, 1.64 MB

english, 2010

63

Industrial and post-industrial habitats serve as critical refugia for pioneer species of newly identified arthropod assemblages associated with reed galls

Bogusch, Petr, Macek, Jan, Janšta, Petr, Kubík, Štěpán, Řezáč, Milan, Holý, Kamil, Malenovský, Igor, Baňař, Petr, Mikát, Miroslav, Astapenková, Alena, Heneberg, Petr

Journal:

Biodiversity and Conservation

Year:

2016

Language:

english

File:

PDF, 948 KB

english, 2016

64

Necrotizing pelvic infection after rectal resection. A rare indication of endoscopic vacuum-assisted closure therapy. A case report

Řezáč, Tomáš, Stašek, Martin, Zbořil, Pavel, Vomáčková, Katherine, Bébarová, Linda, Hanuliak, Jan, Neoral, Čestmír

Journal:

International Journal of Surgery Case Reports

Year:

2019

Language:

english

File:

PDF, 1.10 MB

english, 2019

65

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

66

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.,

Journal:

ACS Chemical Biology

Year:

2015

Language:

english

File:

PDF, 487 KB

english, 2015

67

Clinical Significance of the Resistance Proteins LRP, Pgp, MRP1, MRP3, and MRP5 in Epithelial Ovarian Cancer

Sedláková, Iva, Laco, Jan, Caltová, Kateřina, Červinka, Miroslav, Tošner, Jindřich, Řezáč, Adam, Špaček, Jiří

Journal:

International Journal of Gynecological Cancer

Year:

2015

Language:

english

File:

PDF, 2.23 MB

english, 2015

68

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein–Ligand Poses

Pecina, Adam, Haldar, Susanta, Fanfrlík, Jindřich, Meier, René, Řezáč, Jan, Lepšík, Martin, Hobza, Pavel

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 885 KB

english, 2017

69

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

70

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

71

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

72

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

Řezáč, Jan, Huang, Yuanhang, Hobza, Pavel, Beran, Gregory J. O.

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 2.05 MB

english, 2015

73

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

74

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

75

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

76

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

77

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

78

Binding Energies of the π-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations

Řezáč, Jan, Nachtigallová, Dana, Mazzoni, Federico, Pasquini, Massimiliano, Pietraperzia, Giangaetano, Becucci, Maurizio, Müller-Dethlefs, Klaus, Hobza, Pavel

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 873 KB

english, 2015

79

Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory

Sedlak, Robert, Řezáč, Jan

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 525 KB

english, 2017

80

Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes

Fanfrlík, Jindřich, Zierkiewicz, Wiktor, Švec, Petr, Růžičková, Zdeňka, Řezáč, Jan, Michalczyk, Mariusz, Růžička, Aleš, Michalska, Danuta, Hobza, Pavel

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 1.79 MB

english, 2017

81

Geography and habitat predominate over climate influences on arbuscular mycorrhizal fungal communities of mid-European meadows

Řezáčová, Veronika, Slavíková, Renata, Konvalinková, Tereza, Zemková, Lenka, Řezáč, Milan, Gryndler, Milan, Šmilauer, Petr, Gryndlerová, Hana, Hršelová, Hana, Bukovská, Petra, Jansa, Jan

Journal:

Year:

2019

Language:

english

File:

PDF, 969 KB

english, 2019

82

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

83

A 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, Celia, Řezáč, Jan, Ruzicka, Ales, Hobza, Pavel

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 4.54 MB

english, 2016

84

Binding Energies of the π-Stacked Anisole Dimer: New Molecular Beam-Laser Spectroscopy Experiments and CCSD(T) Calculations

Řezáč, Jan, Nachtigallová, Dana, Mazzoni, Federico, Pasquini, Massimiliano, Pietraperzia, Giangaetano, Becucci, Maurizio, Müller-Dethlefs, Klaus, Hobza, Pavel

Journal:

Chemistry - A European Journal

Year:

2015

Language:

english

File:

PDF, 3.34 MB

english, 2015

85

A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[ n ]uril⋅Guest Binding Interactions

Hostaš, Jiří, Sigwalt, David, Šekutor, Marina, Ajani, Haresh, Dubecký, Matúš, Řezáč, Jan, Zavalij, Peter Y., Cao, Liping, Wohlschlager, Christian, Mlinarić-Majerski, Kata, Isaacs, Lyle, Glaser, Robert

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 1.28 MB

english, 2016

86

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

87

New insights into the mechanism of electron transfer within flavohemoglobins: tunnelling pathways, packing density, thermodynamic and kinetic analyses

Hammi, Emna El, Houée-Lévin, Chantal, Řezáč, Jan, Lévy, Bernard, Demachy, Isabelle, Baciou, Laura, de la Lande, Aurélien

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

88

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

89

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

90

[IEEE 2013 Seventh International Conference on Next Generation Mobile Apps, Services and Technologies (NGMAST) - Prague, Czech Republic (2013.09.25-2013.09.27)] 2013 Seventh International Conference on Next Generation Mobile Apps, Services and Technologies - Modular Test System for Determination of Protection against Attacks in VoIP Networks

Voznak, Miroslav, Rezac, Filip, Rozhon, Jan

Year:

2013

Language:

english

File:

PDF, 553 KB

english, 2013

91

SPIE Proceedings [SPIE SPIE Defense + Security - Anaheim, California, United States (Sunday 9 April 2017)] Disruptive Technologies in Sensors and Sensor Systems - Modular system for measuring a speech quality in the IP telephony infrastructures using autonomous probes

Hall, Russell D., Blowers, Misty, Williams, Jonathan, Rezac, Filip, Safarik, Jakub, Macura, Lukas, Rozhon, Jan, Gresak, Erik

Year:

2017

Language:

english

File:

PDF, 591 KB

english, 2017

92

Testing Semiempirical QM Methods on a Data Set of Interaction Energies Mapping Repulsive Contacts in Organic Molecules

Miriyala, Vijay M., Řezáč, Jan

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 1.41 MB

english, 2018

93

Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

Kevin E. Riley, Jane S. Murray, Jindřich Fanfrlík, Jan Řezáč, Ricardo J. Solá, Monica C. Concha, Felix M. Ramos, Peter Politzer

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 609 KB

english, 2011

94

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

95

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

96

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

97

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

98

Modelling speech and video quality in networks based on internet protocol

Voznak, Miroslav, Slachta, Jiri, Rezac, Filip, Rozhon, Jan

Journal:

International Journal of Information and Communication Technology

Year:

2016

Language:

english

File:

PDF, 670 KB

english, 2016

99

Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking

Ajani, Haresh, Pecina, Adam, Eyrilmez, Saltuk M., Fanfrlík, Jindřich, Haldar, Susanta, Řezáč, Jan, Hobza, Pavel, Lepšík, Martin

Journal:

Year:

2017

Language:

english

File:

PDF, 1.49 MB

english, 2017

100

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

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