Jiří Hostaš
University of Calgary(CA)National Research Council Canada(CA)
Publications by Year
Research Areas
Machine Learning in Materials Science, Crystallization and Solubility Studies, X-ray Diffraction in Crystallography, Computational Drug Discovery Methods, Crystallography and molecular interactions
Most-Cited Works
- → Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review(2018)179 cited
- → On the performance of the semiempirical quantum mechanical PM6 and PM7 methods for noncovalent interactions(2013)161 cited
- → The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole(2014)137 cited
- → Accurate DFT-D3 Calculations in a Small Basis Set(2017)128 cited
- → Unraveling the Structure–Affinity Relationship between Cucurbit[n]urils (n = 7, 8) and Cationic Diamondoids(2017)85 cited
- → Selective binding of choline by a phosphate-coordination-based triple helicate featuring an aromatic box(2017)68 cited
- → Correction: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole(2015)46 cited
- → A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions(2016)35 cited
- → Representative Amino Acid Side-Chain Interactions in Protein–DNA Complexes: A Comparison of Highly Accurate Correlated Ab Initio Quantum Mechanical Calculations and Efficient Approaches for Applications to Large Systems(2015)23 cited
- → Influence of hydrophobic residues on the binding of CB[7] toward diammonium ions of common ammonium⋯ammonium distance(2015)21 cited