List of works - Andrey Kovalevsky

A series of three bis

scientific article published on 01 February 2000

A very large Rh-Rh bond shortening on excitation of the [Rh2(1,8-diisocyano-p-menthane)4]2+ ion by time-resolved synchrotron X-ray diffraction

scientific article published on 19 August 2004

Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters

scientific article

Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II) bis(perchlorate) acetonitrile disolvate

scientific article published on 14 January 2006

Capturing and analyzing the excited-state structure of a Cu(I) phenanthroline complex by time-resolved diffraction and theoretical calculations.

scientific article

Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis

scientific article published on 28 April 2021

Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease ⬇️

scientific article published on September 21, 2012

Catalytic asymmetric benzylic C-H activation by means of carbenoid-induced C-H insertions.

scientific article

Caught in the Act: The 1.5 Å Resolution Crystal Structures of the HIV-1 Protease and the I54V Mutant Reveal a Tetrahedral Reaction Intermediate †

scientific article

Creating nanocavities of tunable sizes: hollow helices

scientific article

Cu(I)(2,9-bis(trifluoromethyl)-1,10-phenanthroline)2+ complexes: correlation between solid-state structure and photoluminescent properties.

scientific article published in December 2004

Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

scientific article

Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase

scientific article published on 23 February 2017

Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme

scientific article published on 16 October 2017

Effectiveness of nonpeptide clinical inhibitor TMC-114 on HIV-1 protease with highly drug resistant mutations D30N, I50V, and L90M.

scientific article

Engineering acidic Streptomyces rubiginosus D-xylose isomerase by rational enzyme design

scientific article

Enzymes for carbon sequestration: neutron crystallographic studies of carbonic anhydrase

scientific article

Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail

scientific article

Ewald Prize awarded to Professor Philip Coppens

scientific article published in March 2005

Flexible Cyclic Ethers/Polyethers as Novel P2-Ligands for HIV-1 Protease Inhibitors: Design, Synthesis, Biological Evaluation, and Protein−Ligand X-ray Studies †

scientific article

Geometry changes of a Cu(I) phenanthroline complex on photoexcitation in a confining medium by time-resolved X-ray diffraction.

scientific article

Hemoglobin redux: combining neutron and X-ray diffraction with mass spectrometry to analyse the quaternary state of oxidized hemoglobins

scientific article

Heterologous expression, purification, crystallization and preliminary X-ray analysis of Trichoderma reesei xylanase II and four variants

scientific article published on 27 February 2013

High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin

scientific article

Hydrogen Location in Stages of an Enzyme-Catalyzed Reaction: Time-of-Flight Neutron Structure of d -Xylose Isomerase with Bound d -Xylulose † ‡

scientific article

IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor

scientific article published on 11 February 2020

Identification of the elusive hydronium ion exchanging roles with a proton in an enzyme at lower pH values

scientific article

Inhibition ofD-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography

scientific article

Inorganic pyrophosphatase crystals from Thermococcus thioreducensfor X-ray and neutron diffraction

scientific article

Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20 ⬇️

scientific article published on May 14, 2013

Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design ⬇️

scientific article published on June 28, 2013

Joint neutron crystallographic and NMR solution studies of Tyr residue ionization and hydrogen bonding: Implications for enzyme-mediated proton transfer.

scientific article

L-Arabinose binding, isomerization, and epimerization by D-xylose isomerase: X-ray/neutron crystallographic and molecular simulation study

scientific article

Limitations in current acetylcholinesterase structure-based design of oxime antidotes for organophosphate poisoning.

scientific article

Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site

scientific article published on 09 March 2016

Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity

scientific article

Macrocycle Ring Expansion by Double Stevens Rearrangement

scientific article published on 01 June 2006

Macromolecular neutron crystallography at the Protein Crystallography Station (PCS).

scientific article

Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed by Neutron Crystallography

scientific article published on 28 August 2017

Mechanism of drug resistance revealed by the crystal structure of the unliganded HIV-1 protease with F53L mutation

scientific article published on 20 March 2006

Metal Ion Roles and the Movement of Hydrogen during Reaction Catalyzed by D-Xylose Isomerase: A Joint X-Ray and Neutron Diffraction Study

scientific article

Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer

scientific article

Neutral and ionic complexes of C60 with metal dibenzyldithiocarbamates. Reversible dimerization of C60- in ionic multicomponent complex [Cr(I)(C6H6)2+].(C60*-).0.5[Pd(dbdtc)2]

scientific article published on 01 December 2005

Neutron Crystallography Detects Differences in Protein Dynamics: Structure of the PKG II Cyclic Nucleotide Binding Domain in Complex with an Activator.

scientific article

Neutron Diffraction of Acetazolamide-Bound Human Carbonic Anhydrase II Reveals Atomic Details of Drug Binding

scientific article

Neutron Structure of Human Carbonic Anhydrase II: A Hydrogen-Bonded Water Network “Switch” Is Observed between pH 7.8 and 10.0 ⬇️

scientific article published on October 12, 2011

Neutron Structure of Human Carbonic Anhydrase II: Implications for Proton Transfer

scientific article

Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation

scientific article

Neutron and high-resolution room-temperature X-ray data collection from crystallized lytic polysaccharide monooxygenase

scientific article published on 30 October 2015

Neutron diffraction reveals hydrogen bonds critical for cGMP-selective activation: insights for cGMP-dependent protein kinase agonist design.

scientific article

Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug

scientific article

Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states

scientific article

Novel complex MAD phasing and RNase H structural insights using selenium oligonucleotides

scientific article

Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.

scientific article published on 28 April 2015

Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes.

scientific article

Photoinduced oxygen transfer and double-linkage isomerism in a cis-(NO)(NO2) transition-metal complex by photocrystallography, FT-IR spectroscopy and DFT calculations.

scientific article published in December 2005

Physical and kinetic analysis of the cooperative role of metal ions in catalysis of phosphodiester cleavage by a dinuclear Zn(II) complex

scientific article

Potent HIV-1 protease inhibitors incorporating meso-bicyclic urethanes as P2-ligands: structure-based design, synthesis, biological evaluation and protein–ligand X-ray studies

scientific article

Preliminary joint X-ray and neutron protein crystallographic studies of ecDHFR complexed with folate and NADP+.

scientific article

Preliminary joint X-ray and neutron protein crystallographic studies of endoxylanase II from the fungus Trichoderma longibrachiatum.

scientific article

Preliminary joint neutron and X-ray crystallographic study of human carbonic anhydrase II.

scientific article published on 24 April 2009

Preliminary joint neutron time-of-flight and X-ray crystallographic study of human ABO(H) blood group A glycosyltransferase

scientific article

Preliminary neutron and X-ray crystallographic studies of equine cyanomethemoglobin

scientific article

Preliminary time-of-flight neutron diffraction study of human deoxyhemoglobin.

scientific article published on 21 March 2008

Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase

scientific article published on 28 May 2019

Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation

scientific article

Protein kinase A in the neutron beam: Insights for catalysis from directly observing protons

scientific article published on 17 January 2020

Protein structures by spallation neutron crystallography.

scientific article published on 18 April 2008

Proton transfer and drug binding details revealed in neutron diffraction studies of wild-type and drug resistant HIV-1 protease

scientific article published on 10 January 2020

Protonation states of histidine and other key residues in deoxy normal human adult hemoglobin by neutron protein crystallography

scientific article

Pyridoxal 5'-phosphate dependent reactions: Analyzing the mechanism of aspartate aminotransferase

scientific article published on 13 February 2020

Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase

scientific article published on 04 February 2020

Room Temperature Neutron Crystallography of Drug Resistant HIV-1 Protease Uncovers Limitations of X-ray Structural Analysis at 100 K.

scientific article published on 14 February 2017

Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design

scientific article published on 21 September 2020

Room-temperature neutron and X-ray data collection of 3CL Mpro from SARS-CoV-2

scientific article published on 15 September 2020

Room-temperature ultrahigh-resolution time-of-flight neutron and X-ray diffraction studies of H/D-exchanged crambin

scientific article

Shedding light on the structure of a photoinduced transient excimer by time-resolved diffraction

scientific article published on 19 May 2005

Single- and double-linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands

scientific article published on 01 June 2004

Solid-state spectroscopic properties and the geometry of binuclear rhodium(I) diisocyanoalkane complexes

scientific article published on 27 October 2004

Solid-state structure dependence of the molecular distortion and spectroscopic properties of the Cu(I) bis(2,9-dimethyl-1,10-phenanthroline) ion.

scientific article published in December 2003

Structural aspects of two-stage dimerization in an ionic C60 complex with bis(benzene)chromium: Cr(C6H6)2.C60.C6H4Cl2

scientific article published on 04 May 2006

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

scientific article published on 24 June 2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

scientific article published on 16 December 2020

Synthesis and structure of multicomponent crystals of fullerenes and metal tetraarylporphyrins

scientific article published on 01 July 2002

The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-ray Diffraction

scientific article

The IMAGINE instrument: first neutron protein structure and new capabilities for neutron macromolecular crystallography

scientific article

The first photocrystallographic evidence for light-induced metastable linkage isomers of ruthenium sulfur dioxide complexes

scientific article published on 01 August 2002

The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature

scientific article published on 27 May 2022

The structure of short-lived excited states of molecular complexes by time-resolved X-ray diffraction

article published in 2005

Time-of-flight neutron diffraction study of bovine γ-chymotrypsin at the Protein Crystallography Station

scientific article

Toward resolving the catalytic mechanism of dihydrofolate reductase using neutron and ultrahigh-resolution X-ray crystallography

scientific article

Ultra-high resolution crystal structure of HIV-1 protease mutant reveals two binding sites for clinical inhibitor TMC114

scientific article published on 4 August 2006

Unusual zwitterionic catalytic site of SARS-CoV-2 main protease revealed by neutron crystallography

scientific article published on 15 October 2020

Using neutron protein crystallography to understand enzyme mechanisms

scientific article

Visualizing the Bohr effect in hemoglobin: neutron structure of equine cyanomethemoglobin in the R state and comparison with human deoxyhemoglobin in the T state

scientific article published on 28 June 2016

X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism

scientific article

Zooming in on protons: Neutron structure of protein kinase A trapped in a product complex

scientific article published on 20 March 2019

List of works by Andrey Kovalevsky

A series of three bis

A very large Rh-Rh bond shortening on excitation of the [Rh2(1,8-diisocyano-p-menthane)4]2+ ion by time-resolved synchrotron X-ray diffraction

Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters

Bis[bis(3-phenylpyrazol-1-yl)(pyrazol-1-yl)methane]copper(II) bis(perchlorate) acetonitrile disolvate

Capturing and analyzing the excited-state structure of a Cu(I) phenanthroline complex by time-resolved diffraction and theoretical calculations.

Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General Acid-Base Catalysis

Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease ⬇️

Catalytic asymmetric benzylic C-H activation by means of carbenoid-induced C-H insertions.

Caught in the Act: The 1.5 Å Resolution Crystal Structures of the HIV-1 Protease and the I54V Mutant Reveal a Tetrahedral Reaction Intermediate †

Creating nanocavities of tunable sizes: hollow helices

Cu(I)(2,9-bis(trifluoromethyl)-1,10-phenanthroline)2+ complexes: correlation between solid-state structure and photoluminescent properties.

Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography

Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase

Direct visualization of critical hydrogen atoms in a pyridoxal 5'-phosphate enzyme

Effectiveness of nonpeptide clinical inhibitor TMC-114 on HIV-1 protease with highly drug resistant mutations D30N, I50V, and L90M.

Engineering acidic Streptomyces rubiginosus D-xylose isomerase by rational enzyme design

Enzymes for carbon sequestration: neutron crystallographic studies of carbonic anhydrase

Evolution and characterization of a new reversibly photoswitching chromogenic protein, Dathail

Ewald Prize awarded to Professor Philip Coppens

Flexible Cyclic Ethers/Polyethers as Novel P2-Ligands for HIV-1 Protease Inhibitors: Design, Synthesis, Biological Evaluation, and Protein−Ligand X-ray Studies †

Geometry changes of a Cu(I) phenanthroline complex on photoexcitation in a confining medium by time-resolved X-ray diffraction.

Hemoglobin redux: combining neutron and X-ray diffraction with mass spectrometry to analyse the quaternary state of oxidized hemoglobins

Heterologous expression, purification, crystallization and preliminary X-ray analysis of Trichoderma reesei xylanase II and four variants

High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin

Hydrogen Location in Stages of an Enzyme-Catalyzed Reaction: Time-of-Flight Neutron Structure of d -Xylose Isomerase with Bound d -Xylulose † ‡

IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor

Identification of the elusive hydronium ion exchanging roles with a proton in an enzyme at lower pH values

Inhibition ofD-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography

Inorganic pyrophosphatase crystals from Thermococcus thioreducensfor X-ray and neutron diffraction

Insights into the Phosphoryl Transfer Catalyzed by cAMP-Dependent Protein Kinase: An X-ray Crystallographic Study of Complexes with Various Metals and Peptide Substrate SP20 ⬇️

Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design ⬇️

Joint neutron crystallographic and NMR solution studies of Tyr residue ionization and hydrogen bonding: Implications for enzyme-mediated proton transfer.

L-Arabinose binding, isomerization, and epimerization by D-xylose isomerase: X-ray/neutron crystallographic and molecular simulation study

Limitations in current acetylcholinesterase structure-based design of oxime antidotes for organophosphate poisoning.

Long-Range Electrostatics-Induced Two-Proton Transfer Captured by Neutron Crystallography in an Enzyme Catalytic Site

Low- and room-temperature X-ray structures of protein kinase A ternary complexes shed new light on its activity

Macrocycle Ring Expansion by Double Stevens Rearrangement

Macromolecular neutron crystallography at the Protein Crystallography Station (PCS).

Mannobiose Binding Induces Changes in Hydrogen Bonding and Protonation States of Acidic Residues in Concanavalin A As Revealed by Neutron Crystallography

Mechanism of drug resistance revealed by the crystal structure of the unliganded HIV-1 protease with F53L mutation

Metal Ion Roles and the Movement of Hydrogen during Reaction Catalyzed by D-Xylose Isomerase: A Joint X-Ray and Neutron Diffraction Study

Metal-Free cAMP-Dependent Protein Kinase Can Catalyze Phosphoryl Transfer

Neutral and ionic complexes of C60 with metal dibenzyldithiocarbamates. Reversible dimerization of C60*- in ionic multicomponent complex [Cr(I)(C6H6)2*+].(C60*-).0.5[Pd(dbdtc)2]

Neutron Crystallography Detects Differences in Protein Dynamics: Structure of the PKG II Cyclic Nucleotide Binding Domain in Complex with an Activator.

Neutron Diffraction of Acetazolamide-Bound Human Carbonic Anhydrase II Reveals Atomic Details of Drug Binding

Neutron Structure of Human Carbonic Anhydrase II: A Hydrogen-Bonded Water Network “Switch” Is Observed between pH 7.8 and 10.0 ⬇️

Neutron Structure of Human Carbonic Anhydrase II: Implications for Proton Transfer

Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation

Neutron and high-resolution room-temperature X-ray data collection from crystallized lytic polysaccharide monooxygenase

Neutron diffraction reveals hydrogen bonds critical for cGMP-selective activation: insights for cGMP-dependent protein kinase agonist design.

Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug

Neutron structures of the Helicobacter pylori 5'-methylthioadenosine nucleosidase highlight proton sharing and protonation states

Novel complex MAD phasing and RNase H structural insights using selenium oligonucleotides

Phosphoryl Transfer Reaction Snapshots in Crystals: INSIGHTS INTO THE MECHANISM OF PROTEIN KINASE A CATALYTIC SUBUNIT.

Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes.

Photoinduced oxygen transfer and double-linkage isomerism in a cis-(NO)(NO2) transition-metal complex by photocrystallography, FT-IR spectroscopy and DFT calculations.

Physical and kinetic analysis of the cooperative role of metal ions in catalysis of phosphodiester cleavage by a dinuclear Zn(II) complex

Potent HIV-1 protease inhibitors incorporating meso-bicyclic urethanes as P2-ligands: structure-based design, synthesis, biological evaluation and protein–ligand X-ray studies

Preliminary joint X-ray and neutron protein crystallographic studies of ecDHFR complexed with folate and NADP+.

Preliminary joint X-ray and neutron protein crystallographic studies of endoxylanase II from the fungus Trichoderma longibrachiatum.

Preliminary joint neutron and X-ray crystallographic study of human carbonic anhydrase II.

Preliminary joint neutron time-of-flight and X-ray crystallographic study of human ABO(H) blood group A glycosyltransferase

Preliminary neutron and X-ray crystallographic studies of equine cyanomethemoglobin

Preliminary time-of-flight neutron diffraction study of human deoxyhemoglobin.

Productive reorientation of a bound oxime reactivator revealed in room temperature X-ray structures of native and VX-inhibited human acetylcholinesterase

Protein Kinase A Catalytic Subunit Primed for Action: Time-Lapse Crystallography of Michaelis Complex Formation

Protein kinase A in the neutron beam: Insights for catalysis from directly observing protons

Protein structures by spallation neutron crystallography.

Proton transfer and drug binding details revealed in neutron diffraction studies of wild-type and drug resistant HIV-1 protease

Protonation states of histidine and other key residues in deoxy normal human adult hemoglobin by neutron protein crystallography

Pyridoxal 5'-phosphate dependent reactions: Analyzing the mechanism of aspartate aminotransferase

Rational design, synthesis, and evaluation of uncharged, "smart" bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase

Room Temperature Neutron Crystallography of Drug Resistant HIV-1 Protease Uncovers Limitations of X-ray Structural Analysis at 100 K.

Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design

Room-temperature neutron and X-ray data collection of 3CL Mpro from SARS-CoV-2

Room-temperature ultrahigh-resolution time-of-flight neutron and X-ray diffraction studies of H/D-exchanged crambin

Shedding light on the structure of a photoinduced transient excimer by time-resolved diffraction

Single- and double-linkage isomerism in a six-coordinate iron porphyrin containing nitrosyl and nitro ligands

Solid-state spectroscopic properties and the geometry of binuclear rhodium(I) diisocyanoalkane complexes

Neutral and ionic complexes of C60 with metal dibenzyldithiocarbamates. Reversible dimerization of C60- in ionic multicomponent complex [Cr(I)(C6H6)2+].(C60*-).0.5[Pd(dbdtc)2]