Works matching IS 16102940 AND DT 2010 AND VI 16 AND IP 11

Results: 14

Structural and energetic consequences of oxidation of d(ApGpGpGpTpT) telomere repeat unit in complex with TRF1 protein.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1797, doi. 10.1007/s00894-010-0730-8

By:

Cysewski, Piotr;
Czeleń, Przemysław

Publication type:

Article

Average local ionization energy: A review.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1731, doi. 10.1007/s00894-010-0709-5

By:

Politzer, Peter;
Murray, Jane;
Bulat, Felipe

Publication type:

Article

Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1779, doi. 10.1007/s00894-010-0711-y

By:

Zimmermann, Tomáš;
Vaníček, Jiří

Publication type:

Article

Non-additive interactions of nucleobases in model dinucleotide steps occurring in B-DNA crystals.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1721, doi. 10.1007/s00894-010-0722-8

By:

Cysewski, Piotr

Publication type:

Article

Theoretical study of structural changes caused by applying mechanical strain on peptide L.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1693, doi. 10.1007/s00894-010-0716-6

By:

Krajčí, Miroslav;
Urban, Ján;
Mach, Pavel

Publication type:

Article

Investigating reaction pathways in rare events simulations of antibiotics diffusion through protein channels.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1701, doi. 10.1007/s00894-010-0698-4

By:

Hajjar, Eric;
Kumar, Amit;
Ruggerone, Paolo;
Ceccarelli, Matteo

Publication type:

Article

Electronic coherence dephasing in excitonic molecular complexes: Role of Markov and secular approximations.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1765, doi. 10.1007/s00894-010-0786-5

By:

Olšina, Jan;
Mančal, Tomáš

Publication type:

Article

Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV).

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1789, doi. 10.1007/s00894-010-0740-6

By:

Mitoraj, Mariusz;
Kurczab, Rafał;
Boczar, Marek;
Michalak, Artur

Publication type:

Article

International workshop on 'Modeling interaction in biomolecules IV', held in Hrubá Skála, 14-19 September 2009.

Published in:

2010

By:

Burda, Jaroslav;
Sokalski, Andrzej;
Leszczynski, Jerzy

Publication type:

Editorial

Protein subunit interfaces: a statistical analysis of hot spots in Sm proteins.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1743, doi. 10.1007/s00894-010-0787-4

By:

Stojanović, Srđan;
Zarić, Božidarka;
Zarić, Snežana

Publication type:

Article

Environment influences on the aromatic character of nucleobases and amino acids.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1709, doi. 10.1007/s00894-010-0806-5

By:

Cysewski, Piotr;
Szefler, Beata

Publication type:

Article

Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1753, doi. 10.1007/s00894-010-0807-4

By:

Rayo, Josep;
Muñoz, Lourdes;
Rosell, Gloria;
Hammock, Bruce;
Guerrero, Angel;
Luque, F.;
Pouplana, Ramon

Publication type:

Article

Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1679, doi. 10.1007/s00894-010-0692-x

By:

Bulat, Felipe;
Toro-Labbé, Alejandro;
Brinck, Tore;
Murray, Jane;
Politzer, Peter

Publication type:

Article

On the observation of a gem diol intermediate after O-O bond cleavage by extradiol dioxygenases. A hybrid DFT study.

Published in:

Journal of Molecular Modeling, 2010, v. 16, n. 11, p. 1673, doi. 10.1007/s00894-010-0652-5

By:

Borowski, Tomasz;
Georgiev, Valentin;
Siegbahn, Per

Publication type:

Article