about
Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranesStructural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoniStructural Integrity of the B24 Site in Human Insulin Is Important for Hormone FunctionalityModulation of aldose reductase inhibition by halogen bond tuningThermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteasesAtomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosisSubstrate binding and specificity of rhomboid intramembrane protease revealed by substrate-peptide complex structuresStructure-aided design of novel inhibitors of HIV protease based on a benzodiazepine scaffold.Modulation of HIV-1 Gag NC/p1 cleavage efficiency affects protease inhibitor resistance and viral replicative capacityThe Role of Cysteine Residues in Catalysis of Phosphoenolpyruvate Carboxykinase from Mycobacterium tuberculosis.Metallacarboranes and their interactions: theoretical insights and their applicability.Aurora kinase inhibitors: progress towards the clinicBinary twinned-icosahedral [B21H18]- interacts with cyclodextrins as a precedent for its complexation with other organic motifs.Synthesis, structural characterization, 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.Myristoylation drives dimerization of matrix protein from mouse mammary tumor virusRole of Mason-Pfizer monkey virus CA-NC spacer peptide-like domain in assembly of immature particles.Interactions of boranes and carboranes with aromatic systems: CCSD(T) complete basis set calculations and DFT-SAPT analysis of energy components.Human insulin analogues modified at the B26 site reveal a hormone conformation that is undetected in the receptor complex.Carborane-based carbonic anhydrase inhibitors: insight into CAII/CAIX specificity from a high-resolution crystal structure, modeling, and quantum chemical calculations.Thiocyanation of closo-dodecaborate B(12)H(12)(2-). A novel synthetic route and theoretical elucidation of the reaction mechanism.A phenylnorstatine inhibitor binding to HIV-1 protease: geometry, protonation, and subsite-pocket interactions analyzed at atomic resolution.Efficiency of a second-generation HIV-1 protease inhibitor studied by molecular dynamics and absolute binding free energy calculations.QM/MM calculations reveal the different nature of the interaction of two carborane-based sulfamide inhibitors of human carbonic anhydrase II.Inorganic polyhedral metallacarborane inhibitors of HIV protease: a new approach to overcoming antiviral resistance.General and Modular Strategy for Designing Potent, Selective, and Pharmacologically Compliant Inhibitors of Rhomboid Proteases.Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses.Malonate-based inhibitors of mammalian serine racemase: kinetic characterization and structure-based computational study.Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines.The properties of substituted 3D-aromatic neutral carboranes: the potential for σ-hole bonding.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.The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein-ligand interactions and implicit COSMO solvation.B-Hπ: a nonclassical hydrogen bond or dispersion contact?Superior Performance of the SQM/COSMO Scoring Functions in Native Pose Recognition of Diverse Protein–Ligand Complexes in Cognate Docking.Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical CalculationsA γ-cyclodextrin duplex connected with two disulfide bonds: synthesis, structure and inclusion complexesQuantum Mechanics-Based Scoring Rationalizes the Irreversible Inactivation of Parasitic Schistosoma mansoni Cysteine Peptidase by Vinyl Sulfone InhibitorsInterpretation of Protein/Ligand Crystal Structure using QM/MM Calculations: Case of HIV-1 Protease/Metallacarborane ComplexChalcogen and Pnicogen Bonds in Complexes of Neutral Icosahedral and Bicapped Square-Antiprismatic HeteroboranesThe Dominant Role of Chalcogen Bonding in the Crystal Packing of 2D/3D Aromatics
P50
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P50
description
onderzoeker
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researcher ORCID ID = 0000-0003-2607-8132
@en
name
Martin Lepsík
@ast
Martin Lepsík
@en
Martin Lepsík
@es
Martin Lepsík
@nl
type
label
Martin Lepsík
@ast
Martin Lepsík
@en
Martin Lepsík
@es
Martin Lepsík
@nl
prefLabel
Martin Lepsík
@ast
Martin Lepsík
@en
Martin Lepsík
@es
Martin Lepsík
@nl
P106
P1153
13607264800
P21
P31
P496
0000-0003-2607-8132