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Pavel Hobza
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2020 – today
- 2024
- [j13]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): 204-209 (2024) - 2023
- [j12]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): 329-333 (2023)
2010 – 2019
- 2017
- [j11]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): 127-132 (2017) - 2012
- [j10]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): 691-694 (2012) - 2011
- [j9]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): 223-235 (2011) - [j8]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): 1217-1227 (2011)
2000 – 2009
- 2008
- [j7]Haydée Valdés, Vojtech Klusák, Michal Pitonák, Otto Exner, Ivo Starý, Pavel Hobza, Lubomír Rulísek:
Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe-Gly-Phe tripeptide. J. Comput. Chem. 29(6): 861-870 (2008) - 2007
- [j6]Petr Jurecka, Jirí Cerný, Pavel Hobza, Dennis R. Salahub:
Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations. J. Comput. Chem. 28(2): 555-569 (2007) - 2003
- [j5]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): 1891-1902 (2003)
1990 – 1999
- 1997
- [j4]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): 1136-1150 (1997) - 1996
- [j3]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): 841-850 (1996) - 1995
- [j2]Pavel Hobza, Jirí Sponer, Tomas Reschel:
Density Functional Theory and Moleculer Clusters. J. Comput. Chem. 16(11): 1315-1325 (1995) - 1994
- [j1]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): 322-332 (1994)
Coauthor Index
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