M. Lepšík

Xeno amino acid alphabets form peptides with familiar secondary structure
20260 citationsauthor #12
Structural characterization and inhibition of carbonic anhydrase from Candida parapsilosis
20250 citationsauthor #6
Structure and unusual binding mechanism of the hyaluronan receptor LYVE-1 mediating leucocyte entry to lymphatics
202513 citationsauthor #9
Potent Competitive Inhibitors of Ecto-5'-nucleotidase (CD73) based on 6‑(Het)aryl-7-deazapurine Ribonucleoside 5'‑O‑Bisphosphonates.
20250 citationsauthor #7
Comparative Analysis of Quantum-Mechanical and Standard Single-Structure Protein–Ligand Scoring Functions with MD-Based Free Energy Calculations
20252 citationsauthor #4
NMR-Derived Salt Bridges in Insulin Analogue: Resolving Artifactual Overbinding in Molecular Dynamics via Charge Scaling
20250 citationsauthor #4
Multiscale Computational Protocols for Accurate Residue Interactions at the Flexible Insulin–Receptor Interface
20251 citationsauthor #9
Testing charge-scaling protocols for more realistic description of salt bridges in molecular dynamics simulations of insulin analog
20240 citationsauthor #3
4-Oxo-β-lactams as Covalent Inhibitors of the Mitochondrial Intramembrane Protease PARL.
20241 citationsauthor #6
Extensive targeting of chemical space at the prime side of ketoamide inhibitors of rhomboid proteases by branched substituents empowers their selectivity and potency.
20245 citationsauthor #11
SQM2.20: Semiempirical quantum-mechanical scoring function yields DFT-quality protein–ligand binding affinity predictions in minutes
202436 citationsauthor #3
Helquat dyes targeting G-quadruplexes as a new class of anti-HIV-1 inhibitors
20231 citationsauthor #6
B-H⋯π and C-H⋯π interactions in protein-ligand complexes: carbonic anhydrase II inhibition by carborane sulfonamides.
20233 citationsauthor #4
Real-time Imaging of Nascent DNA in Live Cells by Monitoring the Fluorescence Lifetime of DNA-Incorporated Thiazole Orange-Modified Nucleotides.
20238 citationsauthor #3
Powerful Avidity with a Limited Valency for Virus-Attachment Blockers on DC-SIGN: Combining Chelation and Statistical Rebinding with Structural Plasticity of the Receptor
202326 citationsauthor #2
Structural insights into the interaction between adenovirus C5 hexon and human lactoferrin
20233 citationsauthor #8
Engineering the Ligand Specificity of the Human Galectin‐1 by Incorporation of Tryptophan Analogues
20224 citationsauthor #2
In Vitro Evolution Reveals Noncationic Protein–RNA Interaction Mediated by Metal Ions
202211 citationsauthor #3
Targeting the insulin receptor with hormone and peptide dimers
20221 citationsauthor #6
Biomimetic Macrocyclic Inhibitors of Human Cathepsin D
20220 citationsauthor #8
Highly potent inhibitors of cathepsin K with a differently positioned cyanohydrazide warhead: structural analysis of binding mode to mature and zymogen-like enzymes
20226 citationsauthor #5
In vitro evolution reveals primordial RNA-protein interaction mediated by metal cations
20215 citationsauthor #3
Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from Candida parapsilosis
20219 citationsauthor #7
3H-Pyrazolo[4,3-f]quinoline-Based Kinase Inhibitors Inhibit the Proliferation of Acute Myeloid Leukemia Cells In Vivo.
202113 citationsauthor #11
Biomimetic macrocyclic inhibitors of human cathepsin D: structure-activity relationship and binding mode analysis.
202019 citationsauthor #8
A rapid synthesis of low-nanomolar divalent LecA inhibitors in four linear steps from d-galactose pentaacetate.
20208 citationsauthor #5
Front Cover: SQM/COSMO Scoring Function: Reliable Quantum‐Mechanical Tool for Sampling and Ranking in Structure‐Based Drug Design (ChemPlusChem 11/2020)
20201 citationsauthor #5
Multipodal insulin mimetics built on adamantane or proline scaffolds.
20202 citationsauthor #10
Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors
202015 citationsauthor #7
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design.
20203 citationsauthor #5
Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni: Structural and Mechanistic Insights into Chemotype Reactivity
202018 citationsauthor #7
Identification and characterization of drug resistance mechanisms in cancer cells against Aurora kinase inhibitors CYC116 and ZM447439
20203 citationsauthor #9
Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods.
20208 citationsauthor #4
Optimization of norbornyl‐based carbocyclic nucleoside analogs as cyclin‐dependent kinase 2 inhibitors
20204 citationsauthor #13
SQM/COSMO Scoring Function: Reliable Quantum-Mechanical Tool for Sampling and Ranking in Structure-Based Drug Design.
202021 citationsauthor #5
When Additive Molecular Dynamics Fails: Quantum Effects in Calcium-Dependent Lectin/Carbohydrate Complex
20190 citationsauthor #1
Structure of the LecB lectin from Pseudomonas aeruginosa strain PAO1 in complex with lewis x tetrasaccharide
20190 citationsauthor #1
Capturing a dynamically interacting inhibitor by paramagnetic NMR spectroscopy.
201915 citationsauthor #4
Induction of Rare Conformation of Oligosaccharide by Binding to Calcium-dependent Bacterial Lectin: X-ray Crystallography and Modelling Study
20198 citationsauthor #1
IMIDAZO[1,2‐c]PYRIMIDIN‐5(6 H )‐ONE AS A NOVEL CORE OF CYCLINDEPENDENT KINASE 2 INHIBITORS
20190 citationsauthor #4
Structures, molecular dynamics trajectories and parameter files for Helidye1-DNA complexes
20190 citationsauthor #2
Mutations at hypothetical binding site 2 in insulin and insulin-like growth factors 1 and 2 result in receptor- and hormone-specific responses
201916 citationsauthor #8
Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
201829 citationsauthor #8
Affinity switching of the LEDGF/p75 IBD interactome is governed by kinase-dependent phosphorylation
201835 citationsauthor #8
Interface Interactions of the Bowman-Birk Inhibitor BTCI in a Ternary Complex with Trypsin and Chymotrypsin Evaluated by Semiempirical Quantum Mechanical Calculations
20187 citationsauthor #5
Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
20185 citationsauthor #8
Micellization: Nonclassical Hydrophobic Effect in Micellization: Molecular Arrangement of Non‐Amphiphilic Structures (Adv. Theory Simul. 1/2018)
20184 citationsauthor #3
Quantum Mechanical and Molecular Mechanical Calculations on Substituted Boron Clusters and Their Interactions with Proteins
20180 citationsauthor #5
Discovery of N2-(4-Amino-cyclohexyl)-9-cyclopentyl- N6-(4-morpholin-4-ylmethyl-phenyl)- 9H-purine-2,6-diamine as a Potent FLT3 Kinase Inhibitor for Acute Myeloid Leukemia with FLT3 Mutations.
201836 citationsauthor #10
Nonclassical Hydrophobic Effect in Micellization: Molecular Arrangement of Non‐Amphiphilic Structures
201820 citationsauthor #3
Synthesis of α‐Branched Acyclic Nucleoside Phosphonates as Potential Inhibitors of Bacterial Adenylate Cyclases
20186 citationsauthor #7
Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical Calculations.
201851 citationsauthor #3
Imidazo[1,2‐c]pyrimidin‐5(6H)‐one as a novel core of cyclin‐dependent kinase 2 inhibitors: Synthesis, activity measurement, docking, and quantum mechanical scoring
201813 citationsauthor #7
Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.
201731 citationsauthor #14
Structural characterization of CAS SH3 domain selectivity and regulation reveals new CAS interaction partners
201712 citationsauthor #3
B-Hπ: a nonclassical hydrogen bond or dispersion contact?
201723 citationsauthor #6
Binary twinned-icosahedral [B21H18]- interacts with cyclodextrins as a precedent for its complexation with other organic motifs.
201718 citationsauthor #4
The Role of Cysteine Residues in Catalysis of Phosphoenolpyruvate Carboxykinase from Mycobacterium tuberculosis
20170 citationsauthor #3
Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking
201722 citationsauthor #8
A modular route to novel potent and selective inhibitors of rhomboid intramembrane proteases
20170 citationsauthor #11
SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses
201737 citationsauthor #6
General and Modular Strategy for Designing Potent, Selective, and Pharmacologically Compliant Inhibitors of Rhomboid Proteases
201742 citationsauthor #13
The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.
201648 citationsauthor #4
Synthesis, structural characterisation, docking, lipophilicity and cytotoxicity of 1-[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]-3-alkyl carbamates, novel acetylcholinesterase and butyrylcholinesterase pseudo-irreversible inhibitors
201625 citationsauthor #8
Myristoylation drives dimerization of matrix protein from mouse mammary tumor virus
20168 citationsauthor #6
A γ-cyclodextrin duplex connected with two disulfide bonds: synthesis, structure and inclusion complexes.
201510 citationsauthor #4
The Development of a Versatile Trifunctional Scaffold for Biological Applications
201525 citationsauthor #5
The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding.
201521 citationsauthor #3
The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
201545 citationsauthor #8
Malonate-based inhibitors of mammalian serine racemase: kinetic characterization and structure-based computational study.
201552 citationsauthor #11
Noncovalent Interactions of Heteroboranes
20156 citationsauthor #6
Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranes.
201535 citationsauthor #2
Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis.
201512 citationsauthor #7
Carborane-Based Carbonic Anhydrase Inhibitors: Insight into CAII/CAIX Specificity from a High-Resolution Crystal Structure, Modeling, and Quantum Chemical Calculations
201423 citationsauthor #4
Human insulin B26Asn mutant crystal structure
20140 citationsauthor #3
Thermodynamic and structural analysis of HIV protease resistance to darunavir – analysis of heavily mutated patient‐derived HIV‐1 proteases
201457 citationsauthor #2
The dominant role of chalcogen bonding in the crystal packing of 2D/3D aromatics.
2014113 citationsauthor #6
Substrate binding and specificity of rhomboid intramembrane protease revealed by substrate–peptide complex structures
201499 citationsauthor #5
Role of Mason-Pfizer Monkey Virus CA-NC Spacer Peptide-Like Domain in Assembly of Immature Particles
201417 citationsauthor #3
Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization.
201463 citationsauthor #2
Human insulin analogues modified at the B26 site reveal a hormone conformation that is undetected in the receptor complex
201428 citationsauthor #3
The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design.
201383 citationsauthor #1
Assessing the accuracy and performance of implicit solvent models for drug molecules: conformational ensemble approaches.
201368 citationsauthor #3
Preparation and Separation of Telechelic Carborane-Containing Poly(ethylene glycol)s
201312 citationsauthor #3
Crystal structure of the B24His-insulin - human analogue
20130 citationsauthor #4
Quantum Chemistry-based Docking and Scoring for Design of Protein Kinase Inhibitors
20131 citationsauthor #7
Modulation of aldose reductase inhibition by halogen bond tuning.
201383 citationsauthor #10
Structural Integrity of the B24 Site in Human Insulin Is Important for Hormone Functionality*
201336 citationsauthor #4
Quantum mechanical scoring: structural and energetic insights into cyclin-dependent kinase 2 inhibition by pyrazolo[1,5-a]pyrimidines.
201361 citationsauthor #7
Quantum mechanics-based scoring rationalizes the irreversible inactivation of parasitic Schistosoma mansoni cysteine peptidase by vinyl sulfone inhibitors.
201347 citationsauthor #8
QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II.
201350 citationsauthor #2
Aurora kinase inhibitors: Progress towards the clinic
2012237 citationsauthor #5
Modulation of HIV-1 Gag NC/p1 cleavage efficiency affects protease inhibitor resistance and viral replicative capacity
201219 citationsauthor #3
Modulation of HIV-1 Gag NC/p1 cleavage efficiency affects protease inhibitor resistance and viral replicative capacity
20121 citationsauthor #3
Structure-aided design of novel inhibitors of HIV protease based on a benzodiazepine scaffold.
201260 citationsauthor #5
Metallacarboranes and their interactions: theoretical insights and their applicability.
2012112 citationsauthor #3
Enzymatic activity and immunoreactivity of Aca s 4, an alpha-amylase allergen from the storage mite Acarus siro
201214 citationsauthor #2
Medicinal Application of Carboranes: Inhibition of HIV Protease
201120 citationsauthor #4
On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes
20117 citationsauthor #7
Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni*
201169 citationsauthor #3

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