List of works - Martin Lepšík

A phenylnorstatine inhibitor binding to HIV-1 protease: geometry, protonation, and subsite-pocket interactions analyzed at atomic resolution.

scientific article published in April 2004

A rapid synthesis of low-nanomolar divalent LecA inhibitors in four linear steps from d-galactose pentaacetate

scientific article published on 06 July 2020

A γ-cyclodextrin duplex connected with two disulfide bonds: synthesis, structure and inclusion complexes

scientific article published on 01 March 2015

Affinity switching of the LEDGF/p75 IBD interactome is governed by kinase-dependent phosphorylation

article published in the Proceedings of the National Academy of Sciences of the United States of America

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

article

Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis

scientific article

Aurora kinase inhibitors: progress towards the clinic

scientific article published on 18 February 2012

Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to <i>Schistosoma mansoni</i>: Structural and Mechanistic Insights into Chemotype Reactivity

scientific article published on 10 December 2020

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

Binding of calcium and other metal ions to the EF-hand loops of calmodulin studied by quantum chemical calculations and molecular dynamics simulations

scientific article published on 28 July 2007

Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization

scientific article published on 03 November 2014

Capturing a dynamically interacting inhibitor by paramagnetic NMR spectroscopy

scientific article published on 01 March 2019

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 in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical Calculations

scientific article published on 13 July 2018

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

scientific article published on 12 February 2015

Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes

scientific article

Digestive alpha-amylases of the flour moth Ephestia kuehniella--adaptation to alkaline environment and plant inhibitors

scientific article published on 20 May 2009

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

scientific article published on 19 April 2018

Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors

scientific article published on 11 November 2020

Efficiency of a second-generation HIV-1 protease inhibitor studied by molecular dynamics and absolute binding free energy calculations.

scientific article published in November 2004

Enzymatic activity and immunoreactivity of Aca s 4, an alpha-amylase allergen from the storage mite Acarus siro ⬇️

scientific article published on January 31, 2012

Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir

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

General and Modular Strategy for Designing Potent, Selective, and Pharmacologically Compliant Inhibitors of Rhomboid Proteases

scientific article published on 12 October 2017

Human insulin analogues modified at the B26 site reveal a hormone conformation that is undetected in the receptor complex.

scientific article published on 27 September 2014

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.

scientific article published on 23 April 2018

Inhibition of human serine racemase, an emerging target for medicinal chemistry.

scientific article published on June 2011

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

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

scientific article published on 16 October 2014

Metallacarboranes and their interactions: theoretical insights and their applicability.

scientific article published on 14 February 2012

Modulation of HIV-1 Gag NC/p1 cleavage efficiency affects protease inhibitor resistance and viral replicative capacity

scientific article

Modulation of aldose reductase inhibition by halogen bond tuning

scientific article

Myristoylation drives dimerization of matrix protein from mouse mammary tumor virus

scientific article published on 5 January 2016

Noncovalent Interactions of Heteroboranes

article

On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes

article

Optimization of norbornyl-based carbocyclic nucleoside analogs as cyclin-dependent kinase 2 inhibitors

scientific article published on 25 March 2020

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

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

scientific article published on 8 January 2018

Role of Mason-Pfizer monkey virus CA-NC spacer peptide-like domain in assembly of immature particles.

scientific article published on October 2014

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

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

scientific article

Structural Integrity of the B24 Site in Human Insulin Is Important for Hormone Functionality

scientific article

Structural characterization of CAS SH3 domain selectivity and regulation reveals new CAS interaction partners.

scientific article published on 14 August 2017

Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from <i>Candida parapsilosis</i>

scientific article published on 01 December 2021

Structure-aided design of novel inhibitors of HIV protease based on a benzodiazepine scaffold.

scientific article

Substrate binding and specificity of rhomboid intramembrane protease revealed by substrate-peptide complex structures

scientific article

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 α-branched acyclic nucleoside phosphonates as potential inhibitors of bacterial adenylate cyclases

scientific article published on 13 December 2017

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

scientific article published on 26 February 2016

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

scientific article published on 27 July 2014

The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition

scientific article

The Role of Cysteine Residues in Catalysis of Phosphoenolpyruvate Carboxykinase from Mycobacterium tuberculosis

scientific article

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 Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

scientific article published on 13 August 2013

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

scientific article published on 27 July 2015

Thermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteases

scientific article

Thiocyanation of closo-dodecaborate B(12)H(12)(2-). A novel synthetic route and theoretical elucidation of the reaction mechanism.

scientific article published in June 2010

Unusual binding mode of an HIV-1 protease inhibitor explains its potency against multi-drug-resistant virus strains

scientific article

List of works by Martin Lepšík

A phenylnorstatine inhibitor binding to HIV-1 protease: geometry, protonation, and subsite-pocket interactions analyzed at atomic resolution.

A rapid synthesis of low-nanomolar divalent LecA inhibitors in four linear steps from d-galactose pentaacetate

A γ-cyclodextrin duplex connected with two disulfide bonds: synthesis, structure and inclusion complexes

Affinity switching of the LEDGF/p75 IBD interactome is governed by kinase-dependent phosphorylation

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

Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis

Aurora kinase inhibitors: progress towards the clinic

Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to <i>Schistosoma mansoni</i>: Structural and Mechanistic Insights into Chemotype Reactivity

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

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

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

Binding of calcium and other metal ions to the EF-hand loops of calmodulin studied by quantum chemical calculations and molecular dynamics simulations

Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization

Capturing a dynamically interacting inhibitor by paramagnetic NMR spectroscopy

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

Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical Calculations

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

Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes

Digestive alpha-amylases of the flour moth Ephestia kuehniella--adaptation to alkaline environment and plant inhibitors

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

Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors

Efficiency of a second-generation HIV-1 protease inhibitor studied by molecular dynamics and absolute binding free energy calculations.

Enzymatic activity and immunoreactivity of Aca s 4, an alpha-amylase allergen from the storage mite Acarus siro ⬇️

Enzymatic and structural analysis of the I47A mutation contributing to the reduced susceptibility to HIV protease inhibitor lopinavir

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

General and Modular Strategy for Designing Potent, Selective, and Pharmacologically Compliant Inhibitors of Rhomboid Proteases

Human insulin analogues modified at the B26 site reveal a hormone conformation that is undetected in the receptor complex.

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.

Inhibition of human serine racemase, an emerging target for medicinal chemistry.

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

Interaction of Carboranes with Biomolecules: Formation of Dihydrogen Bonds

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

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

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

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

Metallacarboranes and their interactions: theoretical insights and their applicability.

Modulation of HIV-1 Gag NC/p1 cleavage efficiency affects protease inhibitor resistance and viral replicative capacity

Modulation of aldose reductase inhibition by halogen bond tuning

Myristoylation drives dimerization of matrix protein from mouse mammary tumor virus

Noncovalent Interactions of Heteroboranes

On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes

Optimization of norbornyl-based carbocyclic nucleoside analogs as cyclin-dependent kinase 2 inhibitors

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

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

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

Role of Mason-Pfizer monkey virus CA-NC spacer peptide-like domain in assembly of immature particles.

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

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

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

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

Structural Integrity of the B24 Site in Human Insulin Is Important for Hormone Functionality

Structural characterization of CAS SH3 domain selectivity and regulation reveals new CAS interaction partners.

Structural determinants for subnanomolar inhibition of the secreted aspartic protease Sapp1p from <i>Candida parapsilosis</i>

Structure-aided design of novel inhibitors of HIV protease based on a benzodiazepine scaffold.

Substrate binding and specificity of rhomboid intramembrane protease revealed by substrate-peptide complex structures

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

Synthesis of α-branched acyclic nucleoside phosphonates as potential inhibitors of bacterial adenylate cyclases

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

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

The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition

The Role of Cysteine Residues in Catalysis of Phosphoenolpyruvate Carboxykinase from Mycobacterium tuberculosis

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

The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

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

Thermodynamic and structural analysis of HIV protease resistance to darunavir - analysis of heavily mutated patient-derived HIV-1 proteases

Thiocyanation of closo-dodecaborate B(12)H(12)(2-). A novel synthetic route and theoretical elucidation of the reaction mechanism.

Unusual binding mode of an HIV-1 protease inhibitor explains its potency against multi-drug-resistant virus strains