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List of works by Jindrich Fanfrlík

5-Substituted Pyrimidine and 7-Substituted 7-Deazapurine dNTPs as Substrates for DNA Polymerases in Competitive Primer Extension in the Presence of Natural dNTPs.

scientific article published on 26 September 2016

7-Aryl-7-deazaadenine 2'-deoxyribonucleoside triphosphates (dNTPs): better substrates for DNA polymerases than dATP in competitive incorporations.

scientific article

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

article

A novel stibacarbaborane cluster with adjacent antimony atoms exhibiting unique pnictogen bond formation that dominates its crystal packing.

scientific article published on 28 September 2017

A theoretical analysis of the structure and properties of B26H30 isomers. Consequences to the laser and semiconductor doping capabilities of large borane clusters

scientific article published on 05 June 2019

Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches

article

B-Hπ: a nonclassical hydrogen bond or dispersion contact?

scientific article published in July 2017

Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods

scientific article published on 12 November 2020

Binary twinned-icosahedral [B21H18]- interacts with cyclodextrins as a precedent for its complexation with other organic motifs

scientific article

Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.

scientific article published on 18 September 2014

Chalcogen Bonding due to the Exo-Substitution of Icosahedral Dicarbaborane

scientific article published on 23 July 2019

Chalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic Heteroboranes

scientific article published on 12 February 2015

Competition between Halogen, Hydrogen and Dihydrogen Bonding in Brominated Carboranes.

scientific article published on 5 September 2016

Complexation and stability of the fungicide penconazole in the presence of zinc and copper ions

scientific article published on 27 December 2019

Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes

scientific article

Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.

scientific article published on 11 December 2016

Face-Fusion of Icosahedral Boron Hydride Increases Affinity to γ-Cyclodextrin: closo,closo-[B21 H18 ]- as an Anion with Very Low Free Energy of Dehydration

scientific article published on 12 March 2020

Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

scientific article published on 04 March 2011

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds.

scientific article

IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors

scientific article

Icosahedral Carbaboranes with Peripheral Hydrogen-Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution

scientific article published on 16 January 2019

Inorganic polyhedral metallacarborane inhibitors of HIV protease: a new approach to overcoming antiviral resistance

scientific article published on 4 July 2008

Interaction of Carboranes with Biomolecules: Formation of Dihydrogen Bonds

scientific article published on 01 May 2006

Interaction of heteroboranes with biomolecules : Part 2. The effect of various metal vertices and exo-substitutions

scientific article published on 15 February 2007

Interactions of boranes and carboranes with aromatic systems: CCSD(T) complete basis set calculations and DFT-SAPT analysis of energy components

scientific article published on October 2010

Interpretation of Protein/Ligand Crystal Structure using QM/MM Calculations: Case of HIV-1 Protease/Metallacarborane Complex

article

Ligand Conformational and Solvation/Desolvation Free Energy in Protein−Ligand Complex Formation

scientific article published on 05 April 2011

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

scientific article published on 16 October 2014

Methyl camouflage in the ten-vertex closo-dicarbaborane(10) series. Isolation of closo-1,6-R2C2B8Me8 (R = H and Me) and their monosubstituted analogues

scientific article published on 01 August 2018

Mimicking of cyproconazole behavior in the presence of Cu and Zn.

scientific article published on 12 September 2017

Modulation of aldose reductase inhibition by halogen bond tuning

scientific article

Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis

scientific article published in 2024

Nuclear Magnetic Shielding of Monoboranes: Calculation and Assessment of 11B NMR Chemical Shifts in Planar BX3 and in Tetrahedral [BX4]- Systems.

scientific article

Outerly functionalized and non-functionalized boron clusters intercalated into layered hydroxides with different modes of binding: materials for superacid storage

scientific article published on 01 August 2018

Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes.

scientific article published on 30 October 2017

QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II.

scientific article

Quantum Mechanics-Based Scoring Rationalizes the Irreversible Inactivation of Parasitic Schistosoma mansoni Cysteine Peptidase by Vinyl Sulfone Inhibitors

scientific article published on 21 November 2013

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

scientific article published in March 2013

Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes

scientific article published on 8 January 2018

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

scientific article

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

scientific article published on 02 June 2020

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

scientific article published on 28 September 2020

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

scientific article published on 26 May 2009

Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

scientific article published on 16 June 2011

Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni

scientific article

Structural Basis of the Interaction of Cyclin-Dependent Kinase 2 with Roscovitine and Its Analogues Having Bioisosteric Central Heterocycles.

scientific article published on 27 January 2017

Structural and functional studies of phosphoenolpyruvate carboxykinase from Mycobacterium tuberculosis

scientific article

Structural basis for inhibition of mycobacterial and human adenosine kinase by 7-substituted 7-(Het)aryl-7-deazaadenine ribonucleosides

scientific article

Substrate Specificity, Inhibitor Selectivity and Structure-Function Relationships of Aldo-Keto Reductase 1B15: A Novel Human Retinaldehyde Reductase

scientific article published on 29 July 2015

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

scientific article published on 27 July 2017

Synthesis of nucleosides and dNTPs bearing oligopyridine ligands linked through an octadiyne tether, their incorporation into DNA and complexation with transition metal cations

The Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics

scientific article published on 27 July 2014

The Influence of Halogenated Hypercarbon on Crystal Packing in the Series of 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes (X = F, Cl, Br, I)

scientific article published on 06 March 2020

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

scientific article published on 29 January 2016

The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations.

scientific article published in January 2016

The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding.

scientific article published on 27 July 2015

Thiaborane clusters with an exoskeletal B-H group

scientific article published on 01 March 2019

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

scientific article published in February 2011

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