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M

Michal Pitoňák

Comenius University Bratislava

26H指数
65论文数
5.5K被引数
收录论文 19
发表时间
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Ligand Conformational Variability Enhances Machine Learning Prediction of Protein-Ligand Binding Affinity配体构象多样性增强蛋白质-配体结合亲和力机器学习预测
errJournal of Physical Chemistry B
IF2.9
err2026-03-01
err0
PREAI
errLevardi, Adam; Matuska, Jan; Bucinsky, Lukas; Gall, Marian; Steklac, Marek; Pitonak, Michal
err分享
err收藏
Thermodynamics of the gas-phase dimerization of formic acid: Fully anharmonic finite temperature calculations at the CCSD(T) and many DFT levels
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-05-01
err0
PREAI
errVrska, David; Pitonak, Michal; Bucko, Tomas
err分享
err收藏
Molecular docking and machine learning affinity prediction of compounds identified upon softwood bark extraction to the main protease of the SARS-CoV-2 virus
errBIOPHYSICAL CHEMISTRY
IF2.2
err2022-09-01
err10
errOAAI
errJablonsky, Michal; Steklac, Marek; Majova, Veronika; Gall, Marian; Matuska, Jan; Pitonak, Michal; Bucinsky, Lukas
err分享
err收藏
Caesium hydride: MS-CASPT2 potential energy curves and A1Σ+→ X1Σ+ absorption/emission spectroscopy
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-03-13
err4
PREAI
errSkoviera, Jan; Neogrady, Pavel; Louis, Florent; Pitonak, Michal; Cernusak, Ivan
err分享
err收藏
Adsorption of Organic Molecules to van der Waals Materials: Comparison of Fluorographene and Fluorographite with Graphene and Graphite
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-02-14
err55
errOAAI
errKarlicky, Frantisek; Otyepkova, Eva; Lo, Rabindranath; Pitonak, Michal; Jurecka, Petr; Pykal, Martin; Hobza, Pavel; Otyepka, Michal
err分享
err收藏
Off-Center Gaussian Functions, an Alternative Atomic Orbital Basis Set for Accurate Noncovalent Interaction Calculations of Large Systems
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2013-11-19
err10
PREAI
errMelichercik, Miroslav; Pitonak, Michal; Kelloe, Vladimir; Hobza, Pavel; Neogrady, Pavel
err分享
err收藏
Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2013-07-25
err316
errOAAI
errSedlak, Robert; Janowski, Tomasz; Pitonak, Michal; Rezac, Jan; Pulay, Peter; Hobza, Pavel
err分享
err收藏
Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2012-06-04
err59
PREAI
errGranatier, Jaroslav; Pitonak, Michal; Hobza, Pavel
err分享
err收藏
Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2012-05-01
err34
PREAI
errBostrom, Jonas; Pitonak, Michal; Aquilante, Francesco; Neogrady, Pavel; Pedersen, Thomas Bondo; Lindh, Roland
err分享
err收藏
Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2011-10-28
err21
PREAI
errCerny, Jiri; Pitonak, Michal; Riley, Kevin E.; Hobza, Pavel
err分享
err收藏
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H•••π): WFT and DFT Calculations (vol 6, pg 66, 2010)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2011-01-27
err1
errOAAI
errRiley, Kevin E.; Pitonak, Michal; Cerny, Jir; Hobza, Pavel
err分享
err收藏
Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2010-07-01
err250
PREAI
errGrafova, Lucie; Pitonak, Michal; Rezac, Jan; Hobza, Pavel
err分享
err收藏
Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2009-12-23
err169
PREAI
errPitonak, Michal; Hesselmann, Andreas
err分享
err收藏
A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2009-12-10
err245
PREAI
errKorth, Martin; Pitonak, Michal; Rezac, Jan; Hobza, Pavel
err分享
err收藏
On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X-H•••π): WFT and DFT Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2009-12-09
err180
PREAI
errRiley, Kevin E.; Pitonak, Michal; Cerny, Jiri; Hobza, Pavel
err分享
err收藏
Convergence of the CCSD(T) Correction Term for the Stacked Complex Methyl Adenine-Methyl Thymine: Comparison with Lower-Cost Alternatives
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2009-06-22
err62
PREAI
errPitonak, M.; Janowski, T.; Neogrady, P.; Pulay, P.; Hobza, P.
err分享
err收藏
Software News and Update MOLCAS 7: The Next Generation
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2009-06-04
err1.5K
PREAI
errAquilante, Francesco; De Vico, Luca; Ferre, Nicolas; Ghigo, Giovanni; Malmqvist, Per-Ake; Neogrady, Pavel; Pedersen, Thomas Bondo; Pitonak, Michal; Reiher, Markus; Roos, Bjorn O.; Serrano-Andres, Luis; Urban, Miroslav; Veryazov, Valera; Lindh, Roland
err分享
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Benzene Dimer: High-Level Wave Function and Density Functional Theory Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2008-10-15
err254
PREAI
errPitonak, M.; Neogrady, P.; Rezac, J.; Jurecka, P.; Urban, M.; Hobza, P.
err分享
err收藏
Evaluation of the intramolecular basis set superposition error in the calculations of larger molecules:: [n]Helicenes and Phe-Gly-Phe tripeptide
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2007-10-26
err68
PREAI
errValdes, Haydee; Klusak, Vojtech; Pitonak, Michal; Exner, Otto; Stary, Ivo; Hobza, Pavel; Rulisek, Lubomir
err分享
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研究方向

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合作学者
合作期刊
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Pavel Hobza
H 指数: 115 · 论文数: 704
M
Michal Otyepka
H 指数: 85 · 论文数: 561
M
Markus Reiher
H 指数: 82 · 论文数: 663
B
Björn O. Roos
H 指数: 82 · 论文数: 404
P
Péter Pulay
H 指数: 78 · 论文数: 278
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