Pavel Hobza

13 papers Journal 13
YearRankTypeTitle / Venue / Authors
2024 J jnl
Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes.
J. Comput. Chem.
Debashree Manna, Rabindranath Lo, Vijay Madhav Miriyala, Dana Nachtigallova, Zdenek Trávnícek, Pavel Hobza
2023 J jnl
The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments.
J. Comput. Chem.
Rabindranath Lo, Anna Masínová, Maximilián Lamanec, Dana Nachtigallova, Pavel Hobza
2017 J jnl
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses.
J. Chem. Inf. Model.
Adam Pecina, Susanta Haldar, Jindrich Fanfrlík, René Meier, Jan Rezác, Martin Lepsík, Pavel Hobza
2012 J jnl
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes.
J. Comput. Chem.
Jan Rezác, Kevin E. Riley, Pavel Hobza
2011 J jnl
The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study.
J. Comput. Chem.
Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka
2011 J jnl
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.
J. Comput. Aided Mol. Des.
Petr Dobes, Jindrich Fanfrlík, Jan Rezác, Michal Otyepka, Pavel Hobza
2008 J jnl
Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [
J. Comput. Chem.
Haydée Valdés, Vojtech Klusák, Michal Pitonák, Otto Exner, Ivo Starý, Pavel Hobza, Lubomír Rulísek
2007 J jnl
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with
J. Comput. Chem.
Petr Jurecka, Jirí Cerný, Pavel Hobza, Dennis R. Salahub
2003 J jnl
New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases.
J. Comput. Chem.
Filip Ryjáek, Tomá Kuba, Pavel Hobza
1997 J jnl
Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree-Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree-Fock results.
J. Comput. Chem.
Pavel Hobza, Martin Kabelác, Jirí Sponer, Petr Mejzlík, Jirí Vondrásek
1996 J jnl
Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations.
J. Comput. Chem.
Jirí Sponer, Jerzy Leszczynski, Pavel Hobza
1995 J jnl
Density Functional Theory and Moleculer Clusters.
J. Comput. Chem.
Pavel Hobza, Jirí Sponer, Tomas Reschel
1994 J jnl
The Structures of LiNC, NaNC, and KNC: Potential Energy Surface for the Orbiting Motion of the Metal Cation around the CN Group.
J. Comput. Chem.
Andrea Dorigo, Paul von Ragué Schleyer, Pavel Hobza