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List of works by Martin Lepšík

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Aurora kinase inhibitors: progress towards the clinic

scientific article published on 18 February 2012
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
Inhibition of human serine racemase, an emerging target for medicinal chemistry.

scientific article published on June 2011
Modulation of aldose reductase inhibition by halogen bond tuning

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

scientific article published on 27 July 2014
Interaction of Carboranes with Biomolecules: Formation of Dihydrogen Bonds

scientific article published on 01 May 2006
Design of HIV protease inhibitors based on inorganic polyhedral metallacarboranes

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

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

scientific article published on 4 July 2008
Substrate binding and specificity of rhomboid intramembrane protease revealed by substrate-peptide complex structures

scientific article
The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

scientific article published on 13 August 2013
Metallacarboranes and their interactions: theoretical insights and their applicability.

scientific article published on 14 February 2012
Structural Basis for Inhibition of Cathepsin B Drug Target from the Human Blood Fluke, Schistosoma mansoni

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

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

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

scientific article published on 16 October 2014
Assessing the Accuracy and Performance of Implicit Solvent Models for Drug Molecules: Conformational Ensemble Approaches

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

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

scientific article published on 12 February 2015
Unusual binding mode of an HIV-1 protease inhibitor explains its potency against multi-drug-resistant virus strains

scientific article
Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization

scientific article published on 03 November 2014
Modulation of HIV-1 Gag NC/p1 cleavage efficiency affects protease inhibitor resistance and viral replicative capacity

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

scientific article published on 15 February 2007
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
Structure-aided design of novel inhibitors of HIV protease based on a benzodiazepine scaffold.

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

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

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

scientific article published in April 2004
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
Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes

scientific article published on 8 January 2018
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
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
Interpretation of Protein/Ligand Crystal Structure using QM/MM Calculations: Case of HIV-1 Protease/Metallacarborane Complex

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

scientific article published on 27 July 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
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
Role of Mason-Pfizer monkey virus CA-NC spacer peptide-like domain in assembly of immature particles.

scientific article published on October 2014
B-Hπ: a nonclassical hydrogen bond or dispersion contact?

scientific article published in July 2017
Binary twinned-icosahedral [B21H18]- interacts with cyclodextrins as a precedent for its complexation with other organic motifs

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

scientific article published on 14 August 2017
Capturing a dynamically interacting inhibitor by paramagnetic NMR spectroscopy

scientific article published on 01 March 2019
Chalcogen Bonding in Protein-Ligand Complexes: PDB Survey and Quantum Mechanical Calculations

scientific article published on 13 July 2018
General and Modular Strategy for Designing Potent, Selective, and Pharmacologically Compliant Inhibitors of Rhomboid Proteases

scientific article published on 12 October 2017
On the reliability of the corrected semiempirical quantum chemical method (PM6-DH2) for assigning the protonation states in HIV-1 protease/inhibitor complexes

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, 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

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