Collect. Czech. Chem. Commun. 2008, 73, 921-936

The Stabilization Energy of the GLU-LYS Salt Bridge in the Protein/Water Environment: Correlated Quantum Chemical ab initio, DFT and Empirical Potential Studies

Jan Řezáča, Karel Berkaa, Dominik Horinekb, Pavel Hobzaa,* and Jiří Vondrášeka,*

a Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i. and Center for Biomolecules and Complex Molecular Systems, Flemingovo nám. 2, 166 10 Prague 6, Czech Republic
b Physik Department (T37), Technische Universität München, James Franck Strasse, 85748 Garching, Germany

Individual author index pages

Other CCCC articles of these authors

  • Michal Pitoňák*, Francesco Aquilante, Pavel Hobza, Pavel Neogrády, Jozef Noga and Miroslav Urban
    Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
    2011, Vol. 76, Issue 6, pp. 713–742 [Abstract]
  • Tomáš Zelený, Pavel Hobza, Dana Nachtigallová*, Matthias Ruckenbauer and Hans Lischka*
    Photodynamics of the adenine model 4-aminopyrimidine embedded within double strand of DNA
    2011, Vol. 76, Issue 6, pp. 631–643 [Abstract]
  • Vojtěch Klusák, Petr Dobeš, Jiří Černý and Jiří Vondrášek*
    How to fragment a polypeptide? An ab initio computational study of pair interactions between amino acids and ligand-amino acids in proteins
    2011, Vol. 76, Issue 5, pp. 605–618 [Abstract]
  • Adam Pecina, Ondřej Přenosil, Jindřich Fanfrlík, Jan Řezáč, Jaroslav Granatier, Pavel Hobza* and Martin Lepšík*
    On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes
    2011, Vol. 76, Issue 5, pp. 457–479 [Abstract]
  • Jan Řezáč, Petr Jurečka, Kevin E. Riley, Jiří Černý, Haydee Valdes, Kristýna Pluháčková, Karel Berka, Tomáš Řezáč, Michal Pitoňák, Jiří Vondrášek and Pavel Hobza*
    Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems ( A Users Manual and Examples
    2008, Vol. 73, Issue 10, pp. 1261–1270 [Abstract] [Full text pdf]
  • Weizhou Wang and Pavel Hobza*
    Application of Berlin's Theorem to Bond-Length Changes in Isolated Molecules and Red- and Blue-Shifting H-Bonded Clusters
    2008, Vol. 73, Issue 6-7, pp. 862–872 [Abstract]
  • Jan Řezáč and Pavel Hobza*
    Correlation Between the Thermodynamic Stability of DNA Duplexes and the Interaction and Solvation Energies of DNA Building Blocks
    2008, Vol. 73, Issue 2, pp. 161–174 [Abstract]
  • Pavel Hobza*, Rudolf Zahradník and Klaus Müller-Dethlefs*
    The World of Non-Covalent Interactions: 2006
    2006, Vol. 71, Issue 4, pp. 443–531 [Abstract] [Full text pdf]
  • Jindřich Fanfrlík, Jaroslav Rejnek, Michal Hanus and Pavel Hobza*
    Hydration Gibbs Energies of Nucleic Acid Bases Determined by Gibbs Energy Perturbation, Continuous and Hybrid Approaches
    2005, Vol. 70, Issue 11, pp. 1756–1768 [Abstract]
  • Jiří Šponer* and Pavel Hobza*
    Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies
    2003, Vol. 68, Issue 12, pp. 2231–2282 [Abstract]
  • Pavel Hobza and Zdeněk Havlas
    Counterpoise-Corrected Potential Energy Surfaces of Simple Hydrogen-Bonded Systems
    1998, Vol. 63, Issue 9, pp. 1343–1354 [Abstract]
  • Rudolf Zahradník, Pavel Hobza, Blanka Wichterlová and Jiří Čejka
    Isomorphous Substitution of Si for Al, Ga, Fe, In and B in Molecular Sieves of MFI Structure. A Quantum Chemical, Ammonia Desorption and Catalytic Activity Study of Framework Si-OH-M Acid Site Strength
    1993, Vol. 58, Issue 10, pp. 2474–2488 [Abstract]
  • Pavel Hobza and Rudolf Zahradník
    World of van der Waals Species
    1993, Vol. 58, Issue 7, pp. 1465–1475 [Abstract]
  • Ladislav Češpiva, Vlasta Bonačič-Koutecký, Jaroslav Koutecký, Per Jensen, Vojtěch Hrouda, Petr Čársky, Vladimír Špirko and Pavel Hobza
    Ab initio Calculations of the Rotation-Vibration Spectrum of Na3+
    1993, Vol. 58, Issue 1, pp. 24–28 [Abstract]
  • Pavel Hobza, Heinrich L. Selzle and Edward W. Schlag
    High Level ab initio Calculations on Acetylene Dimer - A Prototype for Estimation of the Accuracy of the Benzene Dimer Stabilization Energy
    1992, Vol. 57, Issue 6, pp. 1186–1190 [Abstract]
  • Rudolf Zahradník, Zdeněk Havlas, B. Andes Hess, Jr. and Pavel Hobza
    Properties and reactivity of first and second row hydrides. Introductory remarks, isomerizations, and inversion barriers of the AH2, AH3, AH4 and related systems
    1990, Vol. 55, Issue 4, pp. 869–889 [Abstract]
  • Helena Petrusová, Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
    A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates
    1988, Vol. 53, Issue 11, pp. 2495–2502 [Abstract]
  • Pavel Hobza and Paul von Ragué Schleyer
    On the nature of the bonding in X-Be-O molecules (X = He, Ne, Ar)
    1988, Vol. 53, Issue 10, pp. 2230–2238 [Abstract]
  • Pavel Hobza and Camille Sandorfy
    On the change of the order od stability of DNA base pairs as a result of the methylation of guanine
    1988, Vol. 53, Issue 9, pp. 1943–1945 [Abstract]
  • Miroslav Urban, Soňa Hrivnáková and Pavel Hobza
    Ab initio study of the (BH)2 dimer
    1980, Vol. 45, Issue 12, pp. 3270–3282 [Abstract]
  • Pavel Hobza, Jiří Pancíř and Rudolf Zahradník
    Nature of stationary points on CNDO/2 energy hypersurfaces of van der Waals molecules formed by polar molecules
    1980, Vol. 45, Issue 5, pp. 1323–1330 [Abstract]
  • Pavel Hobza, Petr Čársky and Rudolf Zahradník
    The dimer (HCl)2: Stationary points on the SCF 4-31G energy hypersurface and the role of entropy in the dimer formation
    1979, Vol. 44, Issue 12, pp. 3458–3463 [Abstract]
  • Dietmar Heidrich, Pavel Hobza, Petr Čársky and Rudolf Zahradník
    Effect of correlation energy on the stability of classical and nonclassical structures of protonated benzene
    1978, Vol. 43, Issue 11, pp. 3020–3023 [Abstract]
  • Nguyen Duc Thang, Pavel Hobza, Jiří Pancíř and Rudolf Zahradník
    Semiempirical energy hypersurface of the formaldehyde-water complex and methyl derivatives thereof
    1978, Vol. 43, Issue 5, pp. 1366–1374 [Abstract]
  • Zdeněk Havlas, Pavel Hobza and Rudolf Zahradník
    An attempt to construct a hybrid intermolecular potential
    1978, Vol. 43, Issue 5, pp. 1356–1365 [Abstract]
  • Pavel Hobza, Petr Čársky and Rudolf Zahradník
    Semiempirical EPCE-F2σ correlation energies for Van der Waals complexes and energies of reaction
    1978, Vol. 43, Issue 3, pp. 676–680 [Abstract]
  • Pavel Hobza, Karel Boček, Hans-Jörg Hofmann and Zdeněk Slanina
    Gas phase and liquid phase hydration of methanol: Enthalpy and entropy calculations
    1978, Vol. 43, Issue 3, pp. 665–675 [Abstract]