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Journal of Chemical Information and Modeling
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February 26, 2024
Compromise in Docking Power of Liganded Crystal Structures of M<sup>pro</sup> SARS-CoV-2 Surpasses 90% Success Rate
Dávid Zajaček, Adriána Dunárová, Lukas Bucinsky, et al.
Journal of Biomolecular Structure & Dynamics
|
May 8, 2026
Integrated computational protocol for sampling molecular databases towards allosteric inhibition of SARS-CoV-2 spike activation
Vanda Boršová, Dávid Zajaček, Lukas Bucinsky, et al.
ACS Omega
|
October 27, 2025
Cr(I)-Cr(I) Terphenyl Bridged Complexes: A Broken-Symmetry DFT and Multideterminant CASSCF/NEVPT2 Handshake
Andrej Hlinčík, Michal Malček, Karol Lušpai, et al.
The Journal of Physical Chemistry. B
|
May 11, 2024
SchNetPack Hyperparameter Optimization for a More Reliable Top Docking Scores Prediction
Ján Matúška, Lukas Bucinsky, Marián Gall, et al.
The Journal of Physical Chemistry. B
|
March 20, 2026
Ligand Conformational Variability Enhances Machine Learning Prediction of Protein-Ligand Binding Affinity
Ádám Lévárdi, Ján Matúška, Lukas Bucinsky, et al.
Theoretical Chemistry Accounts
|
March 18, 2024
Isomerization pathway of a C-C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study
Ingrid Jelemenska, Michal Zalibera, Peter Rapta, et al.
Inorganic Chemistry
|
April 1, 2016
HFEPR and Computational Studies on the Electronic Structure of a High-Spin Oxidoiron(IV) Complex in Solution
Lukas Bucinsky, Gregory T Rohde, Lawrence Que, et al.
Computational Biology and Chemistry
|
March 15, 2022
Machine learning prediction of 3CL<sup>pro</sup> SARS-CoV-2 docking scores
Lukas Bucinsky, Dušan Bortňák, Marián Gall, et al.
Inorganic Chemistry
|
November 9, 2017
Ligand Substituent Effects in Manganese Pyridinophane Complexes: Implications for Oxygen-Evolving Catalysis
Song Xu, Lukas Bucinsky, Martin Breza, et al.
Inorganic Chemistry
|
March 26, 2019
High-Frequency and -Field EPR (HFEPR) Investigation of a Pseudotetrahedral Cr<sup>IV</sup> Siloxide Complex and Computational Studies of Related Cr<sup>IV</sup>L<sub>4</sub> Systems
Lukas Bucinsky, Martin Breza, Michal Malček, et al.
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Search research articles
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Showing results (1-10 of 17) with videos related to
Sort By:
Page
of 2
Journal of Chemical Information and Modeling
|
February 26, 2024
Compromise in Docking Power of Liganded Crystal Structures of M<sup>pro</sup> SARS-CoV-2 Surpasses 90% Success Rate
Dávid Zajaček, Adriána Dunárová, Lukas Bucinsky, et al.
Journal of Biomolecular Structure & Dynamics
|
May 8, 2026
Integrated computational protocol for sampling molecular databases towards allosteric inhibition of SARS-CoV-2 spike activation
Vanda Boršová, Dávid Zajaček, Lukas Bucinsky, et al.
ACS Omega
|
October 27, 2025
Cr(I)-Cr(I) Terphenyl Bridged Complexes: A Broken-Symmetry DFT and Multideterminant CASSCF/NEVPT2 Handshake
Andrej Hlinčík, Michal Malček, Karol Lušpai, et al.
The Journal of Physical Chemistry. B
|
May 11, 2024
SchNetPack Hyperparameter Optimization for a More Reliable Top Docking Scores Prediction
Ján Matúška, Lukas Bucinsky, Marián Gall, et al.
The Journal of Physical Chemistry. B
|
March 20, 2026
Ligand Conformational Variability Enhances Machine Learning Prediction of Protein-Ligand Binding Affinity
Ádám Lévárdi, Ján Matúška, Lukas Bucinsky, et al.
Theoretical Chemistry Accounts
|
March 18, 2024
Isomerization pathway of a C-C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study
Ingrid Jelemenska, Michal Zalibera, Peter Rapta, et al.
Inorganic Chemistry
|
April 1, 2016
HFEPR and Computational Studies on the Electronic Structure of a High-Spin Oxidoiron(IV) Complex in Solution
Lukas Bucinsky, Gregory T Rohde, Lawrence Que, et al.
Computational Biology and Chemistry
|
March 15, 2022
Machine learning prediction of 3CL<sup>pro</sup> SARS-CoV-2 docking scores
Lukas Bucinsky, Dušan Bortňák, Marián Gall, et al.
Inorganic Chemistry
|
November 9, 2017
Ligand Substituent Effects in Manganese Pyridinophane Complexes: Implications for Oxygen-Evolving Catalysis
Song Xu, Lukas Bucinsky, Martin Breza, et al.
Inorganic Chemistry
|
March 26, 2019
High-Frequency and -Field EPR (HFEPR) Investigation of a Pseudotetrahedral Cr<sup>IV</sup> Siloxide Complex and Computational Studies of Related Cr<sup>IV</sup>L<sub>4</sub> Systems
Lukas Bucinsky, Martin Breza, Michal Malček, et al.
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