Pavel Hobza

Publication Activity (10 Years)

Years Active: 1994-2024
Publications (10 Years): 3

Top Topics

Scoring Function

Structure Learning

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Debashree Manna, Rabindranath Lo, Vijay Madhav Miriyala, Dana Nachtigallova, Zdenek Trávnícek, Pavel Hobza
Impact of dielectric constant of solvent on the formation of transition metal-ammine complexes. J. Comput. Chem. 45 (4) (2024)
Rabindranath Lo, Anna Masínová, Maximilián Lamanec, Dana Nachtigallova, Pavel Hobza
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. 44 (3) (2023)
Adam Pecina, Susanta Haldar, Jindrich Fanfrlík, René Meier, Jan Rezác, Martin Lepsík, Pavel Hobza
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses. J. Chem. Inf. Model. 57 (2) (2017)
Jan Rezác, Kevin E. Riley, Pavel Hobza
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes. J. Comput. Chem. 33 (6) (2012)
Adélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka
The charge-transfer states in a stacked nucleobase dimer complex: A benchmark study. J. Comput. Chem. 32 (7) (2011)
Petr Dobes, Jindrich Fanfrlík, Jan Rezác, Michal Otyepka, Pavel Hobza
Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors. J. Comput. Aided Mol. Des. 25 (3) (2011)
Haydée Valdés, Vojtech Klusák, Michal Pitonák, Otto Exner, Ivo Starý, Pavel Hobza, Lubomír Rulísek
]helicenes and Phe-Gly-Phe tripeptide. J. Comput. Chem. 29 (6) (2008)
Petr Jurecka, Jirí Cerný, Pavel Hobza, Dennis R. Salahub
quantum mechanics calculations. J. Comput. Chem. 28 (2) (2007)
Filip Ryjáek, Tomá Kuba, Pavel Hobza
New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases. J. Comput. Chem. 24 (15) (2003)
Pavel Hobza, Martin Kabelác, Jirí Sponer, Petr Mejzlík, Jirí Vondrásek
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. 18 (9) (1997)
Jirí Sponer, Jerzy Leszczynski, Pavel Hobza
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. 17 (7) (1996)
Pavel Hobza, Jirí Sponer, Tomas Reschel
Density Functional Theory and Moleculer Clusters. J. Comput. Chem. 16 (11) (1995)
Andrea Dorigo, Paul von Ragué Schleyer, Pavel Hobza
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. 15 (3) (1994)