P
Pavel Hobza
Researcher at Academy of Sciences of the Czech Republic
Publications - 567
Citations - 51511
Pavel Hobza is an academic researcher from Academy of Sciences of the Czech Republic. The author has contributed to research in topics: Ab initio & Hydrogen bond. The author has an hindex of 107, co-authored 564 publications receiving 48080 citations. Previous affiliations of Pavel Hobza include Czechoslovak Academy of Sciences & Fritz Haber Institute of the Max Planck Society.
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Metal ion interactions with water and ammonia
TL;DR: In this paper, the interactions of the alkaline-metal ions (Li, Na+, K+, Rb+), alkaline earth metal ions (Be2+, Mg2+, Ca2+, Sr2+), trivalent-metal ion (Al3+, Ga3+) with water and ammonia have been studied quantum chemically at the Hartree-Fock level.
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A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions
Jiří Hostaš,David Sigwalt,Marina Šekutor,Haresh Ajani,Matúš Dubecký,Jan Řezáč,Peter Y. Zavalij,Liping Cao,Christian Wohlschlager,Kata Mlinarić-Majerski,Lyle Isaacs,Robert Glaser,Pavel Hobza +12 more
TL;DR: In this paper, a training set of eleven X-ray structures determined for biomimetic complexes between cucurbit[n]uril (CB[7 or 8]) hosts and adamantane-/diamantane ammonium/aminium guests were studied with DFT-D3 quantum mechanical computational methods to afford ΔGcalcd binding energies.
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On the importance of electron correlation effects for the intramolecular stacking geometry of a bis-thiophene derivative.
TL;DR: The structure of dithienobicyclo[4.4.1]undeca-3,8-diene-11-one ethylene glycol ketal was determined using the wave function theory (WFT) as well as density functional theory (DFT) methods combined with various Gaussian AO basis sets.
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Quantum Monte Carlo for Noncovalent Interactions: Analysis of Protocols and Simplified Scheme Attaining Benchmark Accuracy
TL;DR: This work proposes an efficient yet accurate computational protocol using simplified explicit correlation terms with a favorable O(N(3)) scaling, and achieves results in excellent agreement with respect to the CCSD(T)/CBS data on a number of complexes.
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Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein-Ligand Complexes in Cognate Docking.
Haresh Ajani,Adam Pecina,Saltuk M. Eyrilmez,Jindřich Fanfrlík,Susanta Haldar,Jan Řezáč,Pavel Hobza,Martin Lepšík +7 more
TL;DR: This method, due to its generality, comparability across the chemical space, and lack of need for any system-specific parameters, gives promise of becoming a useful computational tool in structure-based drug design and serving as a reference method for the development of other SFs.