Andrii Y Kovalevskyi Distinguished R&D Scientist Contact 505.310.4184 | KOVALEVSKYAY@ORNL.GOV All Publications Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor Revertant mutation V48G alters conformational dynamics of highly drug resistant HIV protease PRS17 High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease Identification and structural analysis of a thermophilic 帣-1,3-glucanase from compost Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure Characterization and structural analysis of a thermophilic GH11 xylanase from compost metatranscriptome Covalent inhibition of hAChE by organophosphates causes homodimer dissociation through long-range allosteric effects Capturing the Catalytic Proton of Dihydrofolate Reductase: Implications for General AcidBase Catalysis Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography Probing the SARS-CoV-2 main protease active site as a target to inhibit viral replication... Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease Unusual zwitterionic catalytic site of SARSCoV-2 main protease revealed by neutron crystallography... Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 Studying the Role of a Single Mutation of a Family 11 Glycoside Hydrolase Using High-Resolution X-ray Crystallography Malleability of the SARS-CoV-2 3CL Mpro Active-Site Cavity Facilitates Binding of Clinical Antivirals 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 M pro from SARS-CoV-2 Substrate Binding Stiffens Aspartate Aminotransferase by Altering the Enzyme Picosecond Vibrational Dynamics Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography Visualizing Tetrahedral Oxyanion Bound in HIV-1 Protease Using Neutrons: Implications for the Catalytic Mechanism and Drug De... Chapter Twelve - Proton transfer and drug binding details revealed in neutron diffraction studies of wild-type and drug resis... Rational design, synthesis, and evaluation of uncharged, smart bis-oxime antidotes of organophosphate-inhibited human acetylcholinesterase IMAGINE: The neutron protein crystallography beamline at the high flux isotope reactor Pagination First page 竄 First Previous page 嫖傭 Page 1 Current page 2 Page 3 … Next page 算傭 Last page Last 罈 Key Links Curriculum Vitae Organizations User Facilities
