Pavel Hobza

发表

SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design.

Adam Pecina, Saltuk M. Eyrilmez, Cemal Köprülüoğlu, 2020, ChemPlusChem.

Evaluation of the performance of post‐Hartree‐Fock methods in terms of intermolecular distance in noncovalent complexes

Pavel Hobza, Jan Rezác, Kevin E. Riley, 2012, J. Comput. Chem..

Density functional theory and molecular clusters

Pavel Hobza, Jirí Sponer, Tomas Reschel, 1995, J. Comput. Chem..

Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations

Jirí Cerný, Pavel Hobza, Dennis R. Salahub, 2007, J. Comput. Chem..

SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses

René Meier, Adam Pecina, Martin Lepšík, 2017, J. Chem. Inf. Model..

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2011, Journal of chemical theory and computation.

New parameterization of the Cornell et al. empirical force field covering amino group nonplanarity in nucleic acid bases

Pavel Hobza, Filip Ryjáek, Tomá Kuba, 2003, J. Comput. Chem..

The structures of LiNC, NaNC, and KNC: Potential energy surface for the orbiting motion of the metal cation around the CN group

Paul von Ragué Schleyer, Pavel Hobza, Andrea Dorigo, 1994, J. Comput. Chem..

Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking

Adam Pecina, Saltuk M. Eyrilmez, Martin Lepšík, 2017, ACS omega.

Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors

Michal Otyepka, Pavel Hobza, Jan Rezác, 2011, J. Comput. Aided Mol. Des..

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the "Gold Standard," CCSD(T) at the Complete Basis Set Limit?

Pavel Hobza, Jan Řezáč, P. Hobza, 2013, Journal of chemical theory and computation.

Front Cover: SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design (ChemPlusChem 11/2020)

Adam Pecina, Saltuk M. Eyrilmez, Cemal Köprülüoğlu, 2020 .

Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations

Pavel Hobza, Jerzy Leszczynski, Jirí Sponer, 1996, J. Comput. Chem..

Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules: [n]helicenes and Phe‐Gly‐Phe tripeptide

Pavel Hobza, Otto Exner, Lubomír Rulísek, 2008, J. Comput. Chem..

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

Petr Mejzlík, Pavel Hobza, Jirí Vondrásek, 1997, J. Comput. Chem..

Extrapolation and Scaling of the DFT-SAPT Interaction Energies toward the Basis Set Limit.

Jan Řezáč, Pavel Hobza, P. Hobza, 2011, Journal of chemical theory and computation.

The charge‐transfer states in a stacked nucleobase dimer complex: A benchmark study

Pavel Hobza, Donald G. Truhlar, Hans Lischka, 2011, J. Comput. Chem..

Erratum to “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures”

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2014, Journal of chemical theory and computation.

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set.

Pavel Hobza, Jan Řezáč, Lucie Gráfová, 2010, Journal of chemical theory and computation.

Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes.

Pavel Hobza, Kevin E. Riley, Jiří Černý, 2011, Journal of chemical theory and computation.

Noncovalent Interactions: Calculations, Classification, and Benchmark Data Sets

Pavel Hobza, Jan Řezáč, 2017 .

On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds

Pavel Hobza, Petr Jurečka, P. Hobza, 2002 .

CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods.

Pavel Hobza, Jan Řezáč, P. Hobza, 2013, Journal of chemical theory and computation.

Reliable theoretical treatment of molecular clusters: Counterpoise-corrected potential energy surface and anharmonic vibrational frequencies of the water dimer

Pavel Hobza, Sándor Suhai, Ota Bludský, 1999 .

Potential Energy Surface of the Benzene Dimer: Ab Initio Theoretical Study

Pavel Hobza, P. Hobza, E. W. Schlag, 1994 .

Ligand conformational and solvation/desolvation free energy in protein-ligand complex formation.

Pavel Hobza, Michal Kolár, Jindrich Fanfrlík, 2011, The journal of physical chemistry. B.

Molecular dynamics simulations and thermodynamics analysis of DNA-drug complexes. Minor groove binding between 4',6-diamidino-2-phenylindole and DNA duplexes in solution.

Pavel Hobza, Filip Lankas, Luc Van Meervelt, 2003, Journal of the American Chemical Society.

A halogen-bonding correction for the semiempirical PM6 method

Pavel Hobza, Jan Řezáč, P. Hobza, 2011 .

Spin-component scaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions.

Pavel Hobza, Jan Rezác, Michal Pitonák, 2010, Physical chemistry chemical physics : PCCP.

Noncovalent Interactions in Specific Recognition Motifs of Protein-DNA Complexes.

Pavel Hobza, David Jakubec, Jiří Vondrášek, 2017, Journal of chemical theory and computation.

Computer Modeling of Halogen Bonds and Other σ-Hole Interactions.

Pavel Hobza, M. Kolář, P. Hobza, 2016, Chemical reviews.

Noncovalent interactions in biochemistry

Pavel Hobza, Kevin E. Riley, P. Hobza, 2011 .

Potential Energy Surface for the Benzene Dimer. Results of ab Initio CCSD(T) Calculations Show Two Nearly Isoenergetic Structures: T-Shaped and Parallel-Displaced

Pavel Hobza, P. Hobza, E. W. Schlag, 1996 .

On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds.

Pavel Hobza, Michal Kolář, M. Kolář, 2012, Journal of chemical theory and computation.

Theoretical Study on the Complexes of Benzene with Isoelectronic Nitrogen-Containing Heterocycles

Pavel Hobza, Weizhou Wang, P. Hobza, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations.

Pavel Hobza, P. Hobza, R. Sedlak, 2011, The journal of physical chemistry. A.

Thioguanine and Thiouracil: Hydrogen-Bonding and Stacking Properties

Jerzy Leszczynski, Pavel Hobza, Jiří Šponer, 1997 .

Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems.

Dongwook Kim, Pavel Hobza, Petr Jurecka, 2007, The journal of physical chemistry. A.

True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.

Pavel Hobza, Petr Jurecka, P. Hobza, 2003, Journal of the American Chemical Society.

Counterpoise-corrected potential energy surfaces of simple H-bonded systems

Pavel Hobza, P. Hobza, Zdenv k Havlas, 1998 .

On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level.

Pavel Hobza, Petr Jurecka, P. Hobza, 2005, The Journal of chemical physics.

Anti-Hydrogen Bond in the Benzene Dimer and Other Carbon Proton Donor Complexes

Pavel Hobza, Vladimír Špirko, P. Hobza, 1998 .

The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations

Michal Otyepka, Pavel Hobza, Petr Lazar, 2011, Journal of chemical theory and computation.

The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking.

Jirí Cerný, Pavel Hobza, J. Černý, 2005, Physical chemistry chemical physics : PCCP.

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

Pavel Hobza, Kevin E. Riley, Petr Jurecka, 2010, Chemical reviews.

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations.

Pavel Hobza, J. Šponer, P. Hobza, 2002, Journal of the American Chemical Society.

A reliable docking/scoring scheme based on the semiempirical quantum mechanical PM6-DH2 method accurately covering dispersion and H-bonding: HIV-1 protease with 22 ligands.

Pavel Hobza, Jan Rezác, Jindrich Fanfrlík, 2010, The journal of physical chemistry. B.

Structure and vibrational dynamics of the benzene dimer

Ola Engkvist, Pavel Hobza, Pavel Soldán, 1999 .

Semiempirical quantum mechanical method PM6-DH2X describes the geometry and energetics of CK2-inhibitor complexes involving halogen bonds well, while the empirical potential fails.

Michal Otyepka, Pavel Hobza, Jan Rezác, 2011, The journal of physical chemistry. B.

Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies

Pavel Hobza, Jiří Šponer, J. Šponer, 2003 .

CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes

Pavel Hobza, Jiří Pittner, J. Pittner, 2004 .

Stacking interactions.

Pavel Hobza, 2008, Physical chemistry chemical physics : PCCP.

The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.

Martin Lepšík, Jindřich Fanfrlík, Pavel Hobza, 2015, ACS chemical biology.

The relative roles of electrostatics and dispersion in the stabilization of halogen bonds.

Pavel Hobza, Kevin E. Riley, Kevin E Riley, 2013, Physical chemistry chemical physics : PCCP.

Modulation of aldose reductase inhibition by halogen bond tuning.

Martin Lepšík, Jindřich Fanfrlík, Pavel Hobza, 2013, ACS chemical biology.

Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes.

Pavel Hobza, Kevin E. Riley, Kevin E Riley, 2007, The journal of physical chemistry. A.

Theoretical and experimental studies of biologically important hydrogen bonds

Pavel Hobza, Paul Ruelle, R. Buchet, 1984 .

Noncovalent Interactions: A Challenge for Experiment and Theory

Pavel Hobza, P. Hobza, Klaus Mueller-Dethlefs, 2000 .

Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures

Pavel Hobza, Rudolf Zahradník, R. Zahradník, 1988 .

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

Pavel Hobza, Jiří Vondrášek, Jiří Šponer, 1997 .

Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases

Jerzy Leszczynski, Pavel Hobza, Jiří Šponer, 2001, Biopolymers.

On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions

Pavel Hobza, Jan Řezáč, P. Hobza, 2013 .

Statistical analysis of σ-holes: a novel complementary view on halogen bonding.

Pavel Hobza, Paolo Carloni, P. Carloni, 2014, Physical chemistry chemical physics : PCCP.

Strength and Character of Halogen Bonds in Protein–Ligand Complexes

Pavel Hobza, Kevin E. Riley, P. Hobza, 2011 .

Czech bibliometric system fosters mediocre research.

Pavel Hobza, Jiří Zlatuška, Pavel Jungwirth, 2009, Nature.

The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design.

Adam Pecina, Martin Lepšík, Jindřich Fanfrlík, 2013, ChemPlusChem.

Plugging the explicit σ-holes in molecular docking.

Pavel Hobza, Michal Kolář, M. Kolář, 2013, Chemical communications.

Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations.

Pavel Hobza, Jiri Vondrasek, Lada Bendova, 2005 .

Pavel Hobza, P. Hobza, Martin Kabeláč, 2004 .

Electronic structures, vibrational spectra, and revised assignment of aniline and its radical cation: Theoretical study

Pavel Hobza, Danuta Michalska, Wiktor Zierkiewicz, 2003 .

Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations.

Pavel Hobza, Jirí Vondrásek, Vojtech Klusák, 2005, Journal of the American Chemical Society.

Photochemical selectivity in guanine-cytosine base-pair structures.

Pavel Hobza, Eyal Nir, Martin Kabelac, 2005, Proceedings of the National Academy of Sciences of the United States of America.

Another role of proline: stabilization interactions in proteins and protein complexes concerning proline and tryptophane.

Karel Berka, Pavel Hobza, Jiri Vondrasek, 2008, Physical chemistry chemical physics : PCCP.

Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches.

Martin Lepšík, Jindřich Fanfrlík, Pavel Hobza, 2013, The journal of physical chemistry. B.

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone.

Pavel Hobza, Kevin E. Riley, Peter Politzer, 2009, Journal of chemical theory and computation.

N−H···π Interactions in Indole···Benzene-h6,d6 and Indole···Benzene-h6,d6 Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations

Pavel Hobza, J. E. Braun, P. Hobza, 2003 .

Accurate interaction energies of hydrogen-bonded nucleic acid base pairs.

Pavel Hobza, Petr Jurecka, J. Šponer, 2004, Journal of the American Chemical Society.

Abinitio second‐ and fourth‐order Mo/ller–Plesset study on structure, stabilization energy, and stretching vibration of benzene⋅⋅⋅X (X=He,Ne,Ar,Kr,Xe) van der Waals molecules

Pavel Hobza, Ota Bludský, P. Hobza, 1992 .

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

Karel Berka, Pavel Hobza, Kevin E. Riley, 2008 .

MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets.

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2011, Physical chemistry chemical physics : PCCP.

Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations.

Michal Otyepka, Pavel Hobza, Petr Jurecka, 2010, Physical chemistry chemical physics : PCCP.

Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures.

Karel Berka, Pavel Hobza, Kevin E. Riley, 2009, Journal of chemical theory and computation.

Ab initio calculations on the structure, vibrational frequencies, and valence excitation energies of the benzene…Ar and benzene…Ar2 cluster

Pavel Hobza, Ota Bludský, P. Hobza, 1996 .

Blue-Shifting Hydrogen Bonds.

Pavel Hobza, P. Hobza, Z. Havlas, 2000, Chemical reviews.

Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals

Pavel Hobza, Francesco Aquilante, Miroslav Urban, 2011 .

The lithium bond reexamined

Paul von Ragué Schleyer, Pavel Hobza, Tapas Kar, 1990 .

A molecular dynamics study of the benzene…Ar2 complex. Application of the nonempirical ab initio and empirical Lennard-Jones 6–12 potentials

Pavel Hobza, Jaroslav Vacek, K. Konvička, 1994 .

Interactions of Hydrated Mg2+ Cation with Bases, Base Pairs, and Nucleotides. Electron Topology, Natural Bond Orbital, Electrostatic, and Vibrational Study

Pavel Hobza, Jiri Sponer, F. Javier Luque, 2001 .

Non-Covalent Interactions: Theory and Experiment

Pavel Hobza, P. Hobza, K. Müller-Dethlefs, 2009 .

Potential Energy Surface of the Cytosine Dimer: MP2 Complete Basis Set Limit Interaction Energies, CCSD(T) Correction Term, and Comparison with the AMBER Force Field

Pavel Hobza, Petr Jurečka, Jiri Sponer, 2004 .

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field.

Pavel Hobza, Jan Řezáč, Michal Pitonák, 2008, Physical chemistry chemical physics : PCCP.

Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines.

Martin Lepšík, Pavel Hobza, Agnieszka Bronowska, 2013, Current computer-aided drug design.

Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses.

Pavel Hobza, Kevin E. Riley, Kevin E Riley, 2008, Journal of chemical theory and computation.

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

Pavel Hobza, Hans Lischka, Adélia J A Aquino, 2010, Proceedings of the National Academy of Sciences.

RI-MP2 calculations with extended basis sets—a promising tool for study of H-bonded and stacked DNA base pairs

Pavel Hobza, Petr Nachtigall, Petr Jurečka, 2001 .

Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.

Pavel Hobza, Kevin E. Riley, Michal Pitonák, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structural nonrigidity of nucleic acid bases. Post–Hartree–Fock ab initio study

Jerzy Leszczynski, Leonid Gorb, Pavel Hobza, 2000 .

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H···π): WFT and DFT Calculations.

Pavel Hobza, Kevin E. Riley, Jiří Černý, 2010, Journal of chemical theory and computation.

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.

Jirí Cerný, Pavel Hobza, Petr Jurecka, 2006, Physical chemistry chemical physics : PCCP.

On the Nature of Bonding in Lone Pair···π-Electron Complexes: CCSD(T)/Complete Basis Set Limit Calculations.

Pavel Hobza, P. Hobza, Jiong Ran, 2009, Journal of chemical theory and computation.

Proton Transfer in the Adenine-Thymine Base Pair

Pavel Hobza, Jan Florián, J. Florián, 1994 .

Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.

Daniel Svozil, Pavel Hobza, Petr Jurecka, 2010, Physical chemistry chemical physics : PCCP.

Polar flattening and the strength of halogen bonding.

Pavel Hobza, M. Kolář, P. Hobza, 2015, Journal of chemical theory and computation.

Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.

Pavel Hobza, Kevin E. Riley, James A Platts, 2012, The journal of physical chemistry. A.

Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

Thomas Frauenheim, Pavel Hobza, Efthimios Kaxiras, 2001 .

Definition of the hydrogen bond (IUPAC Recommendations 2011)

David J. Nesbitt, Pavel Hobza, Gautam R. Desiraju, 2011 .

Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers.

Pavel Hobza, Michal Pitoňák, P. Hobza, 2012, Journal of chemical theory and computation.

Insights into Stability and Folding of GNRA and UNCG Tetraloops Revealed by Microsecond Molecular Dynamics and Well-Tempered Metadynamics.

Michal Otyepka, Pavel Hobza, Vojtěch Spiwok, 2015, Journal of chemical theory and computation.

SIGNIFICANT STRUCTURAL DEFORMATION OF NUCLEIC ACID BASES IN STACKED BASE PAIRS : AN AB INITIO STUDY BEYOND HARTREE-FOCK

Pavel Hobza, Jiří Šponer, J. Šponer, 1998 .

Quantum mechanics-based scoring rationalizes the irreversible inactivation of parasitic Schistosoma mansoni cysteine peptidase by vinyl sulfone inhibitors.

Martin Lepšík, Jindřich Fanfrlík, Pavel Hobza, 2013, The journal of physical chemistry. B.

Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes.

Jindřich Fanfrlík, Pavel Hobza, Jan Řezáč, 2009, Journal of chemical theory and computation.

Double Proton Transfer: From the Formamide Dimer to the Adenine.cntdot..cntdot..cntdot.Thymine Base Pair

Pavel Hobza, Jan Florián, Martin Polasek, 1994 .

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules.

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2012, Journal of chemical theory and computation.

A Molecular Dynamics Study of the Benzene.cntdot..cntdot..cntdot.Arn (n = 3-5) Complex Using the ab Initio Intermolecular Potential

Pavel Hobza, Jaroslav Vacek, P. Hobza, 1994 .

Defining the hydrogen bond: An account (IUPAC Technical Report)

David J. Nesbitt, Pavel Hobza, Gautam R. Desiraju, 2011 .

2 Theoretical studies of hydrogen bonding

Pavel Hobza, P. Hobza, 2004 .

State-of-the-art correlated ab initio potential energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2

Pavel Hobza, René Kalus, P. Hobza, 2003 .

MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration.

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Strained unsaturated molecules. Theoretical study of acyclic and cyclic cumulenes and acetylenes

Pavel Hobza, Rudolf Burcl, Rudolf Zahradník, 1994 .

Structure and Properties of Benzene-Containing Molecular Clusters - Nonempirical Ab-Initio Calculations and Experiments

Pavel Hobza, P. Hobza, E. W. Schlag, 1994 .

Structure of isolated tryptophyl-glycine dipeptide and tryptophyl-glycyl-glycine tripeptide: ab initio SCC-DFTB-D molecular dynamics simulations and high-level correlated ab initio quantum chemical calculations.

Pavel Hobza, David Reha, P. Hobza, 2006, The journal of physical chemistry. B.

A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods.

Pavel Hobza, Martin Korth, Jan Řezáč, 2010, Journal of chemical theory and computation.

Potential energy surfaces of the microhydrated guanine...cytosine base pair and its methylated analogue.

Pavel Hobza, Martin Kabelác, P. Hobza, 2006, Chemphyschem : a European journal of chemical physics and physical chemistry.

The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.

Adam Pecina, Martin Lepšík, Jindřich Fanfrlík, 2016, Chemical communications.

Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study.

Pavel Hobza, F. J. Luque, Modesto Orozco, 2005, Chemistry.

Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6-Diaminide-2-phenylindole) and DNA Base Pairs. Ab Initio Quantum Chemical, Density Functional Theory, and Empirical Potential Study

Pavel Hobza, Sándor Suhai, Marcus Elstner, 2002 .

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods.

Pavel Hobza, Jan Řezáč, P. Hobza, 2012, Journal of chemical theory and computation.

Interaction of the Adenine−Thymine Watson−Crick and Adenine−Adenine Reverse-Hoogsteen DNA Base Pairs with Hydrated Group IIa (Mg2+, Ca2+, Sr2+, Ba2+) and IIb (Zn2+, Cd2+, Hg2+) Metal Cations: Absence of the Base Pair Stabilization by Metal-Induced Polarization Effects

Pavel Hobza, Jaroslav V. Burda, J. Šponer, 1999 .

Benzene trimer and benzene tetramer: Structures and properties determined by the nonempirical model (NEMO) potential calibrated from the CCSD(T) benzene dimer energies

Ola Engkvist, Pavel Hobza, O. Engkvist, 1999 .

Blue shifts vs red shifts in σ-hole bonding

Pavel Hobza, Peter Politzer, Pat Lane, 2008, Journal of molecular modeling.

Hydrogen-bonded nucleic acid base pairs containing unusual base tautomers: complete basis set calculations at the MP2 and CCSD(T) levels.

Pavel Hobza, Jaroslav Rejnek, 2007, The journal of physical chemistry. B.

Malonate-based inhibitors of mammalian serine racemase: kinetic characterization and structure-based computational study.

Michal Otyepka, Martin Lepšík, Jindřich Fanfrlík, 2015, European journal of medicinal chemistry.

On the nature of the stabilization of benzene···dihalogen and benzene···dinitrogen complexes: CCSD(T)/CBS and DFT-SAPT calculations.

Pavel Hobza, Elango Munusamy, P. Hobza, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Scaled MP3 non-covalent interaction energies agree closely with accurate CCSD(T) benchmark data.

Jirí Cerný, Pavel Hobza, Stefan Grimme, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

Intercalators. 1. Nature of stacking interactions between intercalators (ethidium, daunomycin, ellipticine, and 4',6-diaminide-2-phenylindole) and DNA base pairs. Ab initio quantum chemical, density functional theory, and empirical potential study.

Pavel Hobza, Sándor Suhai, Martin Kabelác, 2003, Journal of the American Chemical Society.