Pavel Hobza - researchr alias

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Viewing Publication 1 - 13 from 13

2024

Impact of dielectric constant of solvent on the formation of transition metal-ammine complexesDebashree Manna, Rabindranath Lo, Vijay Madhav Miriyala, Dana Nachtigallova, Zdenek Trávnícek, Pavel Hobza. jcc, 45(4):204-209, 2024. [doi]

2023

The unusual stability of H-bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragmentsRabindranath Lo, Anna Masínová, Maximilián Lamanec, Dana Nachtigallova, Pavel Hobza. jcc, 44(3):329-333, January 2023. [doi]

2017

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand PosesAdam Pecina, Susanta Haldar, Jindrich Fanfrlík, René Meier, Jan Rezác, Martin Lepsík, Pavel Hobza. jcisd, 57(2):127-132, 2017. [doi]

2012

Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexesJan Rezác, Kevin E. Riley, Pavel Hobza. jcc, 33(6):691-694, 2012. [doi]

2011

The charge-transfer states in a stacked nucleobase dimer complex: A benchmark studyAdélia J. A. Aquino, Dana Nachtigallova, Pavel Hobza, Donald G. Truhlar, Christof Hättig, Hans Lischka. jcc, 32(7):1217-1227, 2011. [doi]

Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitorsPetr Dobes, Jindrich Fanfrlík, Jan Rezác, Michal Otyepka, Pavel Hobza. jcamd, 25(3):223-235, 2011. [doi]

2008

Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [::::n::::]helicenes and Phe-Gly-Phe tripeptideHaydée Valdés, Vojtech Klusák, Michal Pitonák, Otto Exner, Ivo Starý, Pavel Hobza, Lubomír Rulísek. jcc, 29(6):861-870, 2008. [doi]

2007

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ::::ab initio:::: quantum mechanics calculationsPetr Jurecka, Jirí Cerný, Pavel Hobza, Dennis R. Salahub. jcc, 28(2):555-569, 2007. [doi]

2003

New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid basesFilip Ryjáek, Tomá Kuba, Pavel Hobza. jcc, 24(15):1891-1902, 2003. [doi]

1997

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 resPavel Hobza, Martin Kabelác, Jirí Sponer, Petr Mejzlík, Jiri Vondrásek. jcc, 18(9):1136-1150, 1997. [doi]

1996

Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculationsJirí Sponer, Jerzy Leszczynski, Pavel Hobza. jcc, 17(7):841-850, 1996. [doi]

1995

Density Functional Theory and Moleculer ClustersPavel Hobza, Jirí Sponer, Tomas Reschel. jcc, 16(11):1315-1325, 1995.

1994

The Structures of LiNC, NaNC, and KNC: Potential Energy Surface for the Orbiting Motion of the Metal Cation around the CN GroupAndrea Dorigo, Paul von Ragué Schleyer, Pavel Hobza. jcc, 15(3):322-332, 1994.

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