List of works - Maria G. Khrenova

A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins.

scientific article

All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum.

scientific article published on 23 May 2014

Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase

scientific article published on 20 November 2018

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

scientific article published on 10 May 2019

Computational characterization of ketone-ketal transformations at the active site of matrix metalloproteinases.

scientific article published on 11 April 2014

Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor.

scientific article published on 13 December 2010

Computational characterization of the chemical step in the GTP hydrolysis by Ras-GAP for the wild-type and G13V mutated Ras

scientific article published on 08 April 2015

Detection of protease activity by fluorescent protein FRET sensors: from computer simulation to live cells.

scientific article published on 29 November 2017

Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores

scientific article published on 18 November 2020

Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

scientific article published on 19 August 2020

Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore.

scientific article

Estimating orientation factors in the FRET theory of fluorescent proteins: the TagRFP-KFP pair and beyond

scientific article

Exploration of the zinc finger motif in controlling activity of matrix metalloproteinases.

scientific article

FLIM-FRET Imaging of Caspase-3 Activity in Live Cells Using Pair of Red Fluorescent Proteins.

scientific article published on 15 February 2012

Genetically Encoded FRET-Sensor Based on Terbium Chelate and Red Fluorescent Protein for Detection of Caspase-3 Activity.

scientific article published on 22 July 2015

Hydrolysis of Guanosine Triphosphate (GTP) by the Ras·GAP Protein Complex: Reaction Mechanism and Kinetic Scheme.

scientific article published on 15 September 2015

Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins.

scientific article published in November 2017

Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling

scientific article

Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2

scientific article published on 03 May 2016

Modeling reaction routes from rhodopsin to bathorhodopsin

scientific article published on 01 February 2010

Modeling the Complete Catalytic Cycle of Aspartoacylase.

scientific article published on 19 April 2016

Modeling the Transient Kinetics of the L1 Metallo-β-Lactamase.

scientific article published on 3 January 2018

Modeling the role of G12V and G13V Ras mutations in the Ras-GAP-catalyzed hydrolysis reaction of guanosine triphosphate

scientific article

Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers

scientific article

Novel flavin-based fluorescent proteins with red-shifted emission bands: a computational study

scientific article published on 07 November 2018

Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors.

scientific article published on 13 February 2013

Proof of concept for poor inhibitor binding and efficient formation of covalent adducts of KRASG12C and ARS compounds

scientific article published on 26 February 2020

Quantum Chemistry Calculations Provide Support to the Mechanism of the Light-Induced Structural Changes in the Flavin-Binding Photoreceptor Proteins

scientific article published on August 2010

Reaction Mechanism of Guanosine Triphosphate Hydrolysis by the Vision-Related Protein Complex Arl3-RP2.

scientific article published on 4 April 2016

Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations.

scientific article published on 5 August 2017

The explicit role of electron exchange in the hydrogen bonded molecular complexes

scientific article published on 06 March 2021

Theoretical Characterization of the Flavin-Based Fluorescent Protein iLOV and its Q489K Mutant.

scientific article published on 9 April 2015

Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP.

scientific article

Thermal isomerization of the chromoprotein asFP595 and its kindling mutant A143G: QM/MM molecular dynamics simulations.

scientific article

Three Faces of N-Acetylaspartate: Activator, Substrate, and Inhibitor of Human Aspartoacylase

scientific article published on 13 September 2017

Why does mutation of Gln61 in Ras by the nitro analog NGln maintain activity of Ras-GAP in hydrolysis of guanosine triphosphate?

scientific article published on 29 September 2015

List of works by Maria G. Khrenova

A Light-Induced Reaction with Oxygen Leads to Chromophore Decomposition and Irreversible Photobleaching in GFP-Type Proteins.

All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum.

Allosteric Control of N-Acetyl-Aspartate Hydrolysis by the Y231C and F295S Mutants of Human Aspartoacylase

Computational Challenges in Modeling of Representative Bioimaging Proteins: GFP-Like Proteins, Flavoproteins, and Phytochromes

Computational characterization of ketone-ketal transformations at the active site of matrix metalloproteinases.

Computational characterization of reaction intermediates in the photocycle of the sensory domain of the AppA blue light photoreceptor.

Computational characterization of the chemical step in the GTP hydrolysis by Ras-GAP for the wild-type and G13V mutated Ras

Detection of protease activity by fluorescent protein FRET sensors: from computer simulation to live cells.

Dipole Moment Variation Clears Up Electronic Excitations in the π-Stacked Complexes of Fluorescent Protein Chromophores

Dynamical properties of enzyme-substrate complexes disclose substrate specificity of the SARS-CoV-2 main protease as characterized by the electron density descriptors

Effect of protein environment on electronically excited and ionized states of the green fluorescent protein chromophore.

Estimating orientation factors in the FRET theory of fluorescent proteins: the TagRFP-KFP pair and beyond

Exploration of the zinc finger motif in controlling activity of matrix metalloproteinases.

FLIM-FRET Imaging of Caspase-3 Activity in Live Cells Using Pair of Red Fluorescent Proteins.

Genetically Encoded FRET-Sensor Based on Terbium Chelate and Red Fluorescent Protein for Detection of Caspase-3 Activity.

Hydrolysis of Guanosine Triphosphate (GTP) by the Ras·GAP Protein Complex: Reaction Mechanism and Kinetic Scheme.

Improving the Design of the Triple-Decker Motif in Red Fluorescent Proteins.

Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling

Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2

Modeling reaction routes from rhodopsin to bathorhodopsin

Modeling the Complete Catalytic Cycle of Aspartoacylase.

Modeling the Transient Kinetics of the L1 Metallo-β-Lactamase.

Modeling the role of G12V and G13V Ras mutations in the Ras-GAP-catalyzed hydrolysis reaction of guanosine triphosphate

Mutants of the Flavoprotein iLOV as Prospective Red-Shifted Fluorescent Markers

Novel flavin-based fluorescent proteins with red-shifted emission bands: a computational study

Photoinduced electron transfer facilitates tautomerization of the conserved signaling glutamine side chain in BLUF protein light sensors.

Proof of concept for poor inhibitor binding and efficient formation of covalent adducts of KRASG12C and ARS compounds

Quantum Chemistry Calculations Provide Support to the Mechanism of the Light-Induced Structural Changes in the Flavin-Binding Photoreceptor Proteins

Reaction Mechanism of Guanosine Triphosphate Hydrolysis by the Vision-Related Protein Complex Arl3-RP2.

Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations.

The explicit role of electron exchange in the hydrogen bonded molecular complexes

Theoretical Characterization of the Flavin-Based Fluorescent Protein iLOV and its Q489K Mutant.

Theoretical vibrational spectroscopy of intermediates and the reaction mechanism of the guanosine triphosphate hydrolysis by the protein complex Ras-GAP.

Thermal isomerization of the chromoprotein asFP595 and its kindling mutant A143G: QM/MM molecular dynamics simulations.

Three Faces of N-Acetylaspartate: Activator, Substrate, and Inhibitor of Human Aspartoacylase

Why does mutation of Gln61 in Ras by the nitro analog NGln maintain activity of Ras-GAP in hydrolysis of guanosine triphosphate?