D. Kneller

发表

Highly resistant HIV-1 proteases and strategies for their inhibition.

I. Weber, D. Kneller, A. Wong-Sam, 2015, Future medicinal chemistry.

Inhibitor Binding Influences the Protonation State of Histidines in SARS-CoV-2 Main Protease

Jerry M. Parks, Jeremy C. Smith, Callum J. Dickson, 2020, bioRxiv.

Highly drug-resistant HIV-1 protease reveals decreased intra-subunit interactions due to clusters of mutations.

I. Weber, R. Harrison, J. Agniswamy, 2020, The FEBS journal.

Potent antiviral HIV-1 protease inhibitor combats highly drug resistant mutant PR20.

Arun K. Ghosh, I. Weber, J. Agniswamy, 2019, Biochemical and biophysical research communications.

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

G. Phillips, L. Coates, A. Kovalevsky, 2020, Acta crystallographica. Section F, Structural biology communications.

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

A. Joachimiak, H. O’Neill, P. Langan, 2020, Nature Communications.

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

J. Holton, A. Cohen, J. Fraser, 2022, Science advances.

HIV-1 protease with 10 lopinavir and darunavir resistance mutations exhibits altered inhibition, structural rearrangements and extreme dynamics.

Arun K. Ghosh, I. Weber, R. Harrison, 2022, Journal of molecular graphics & modelling.

Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities.

Arun K. Ghosh, I. Weber, H. Mitsuya, 2020, ACS medicinal chemistry letters.

Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Main Protease Active Site Mutants and Miniprecursor

J. Louis, R. Ghirlando, L. Coates, 2022, Journal of Molecular Biology.

Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain

J. Louis, R. Ghirlando, L. Coates, 2022, Communications Biology.

Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro

Julie C. Mitchell, S. Irle, I. Mathews, 2022, Nature Communications.

Malleability of the SARS-CoV-2 3CL Mpro Active-Site Cavity Facilitates Binding of Clinical Antivirals

H. O’Neill, G. Phillips, L. Coates, 2020, Structure.

Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease: room-temperature X-ray and neutron crystallography, binding thermodynamics, and antiviral activity

J. Louis, P. Bonnesen, K. Weiss, 2022, Research square.

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

H. O’Neill, K. Weiss, G. Phillips, 2020, The Journal of Biological Chemistry.

Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease

J. Louis, P. Bonnesen, K. Weiss, 2022, Nature Communications.

High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor

Yadu N. Babuji, Ian T. Foster, S. Chennubhotla, 2021, J. Chem. Inf. Model..

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Callum J. Dickson, C. Chipot, J. Gumbart, 2020, Chemical science.

AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2

M. Head, G. Phillips, Qiu Zhang, 2023, J. Chem. Inf. Model..

Unmasking the Conformational Stability and Inhibitor Binding to SARS-CoV-2 Miniprecursor

J. Louis, R. Ghirlando, L. Coates, 2022 .

Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease

J. Louis, A. Ramanathan, M. Head, 2021, Journal of medicinal chemistry.

Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography

K. Weiss, G. Phillips, Qiu Zhang, 2021, Journal of medicinal chemistry.

Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor.

L. Daemen, J. Gumbart, A. Kovalevsky, 2022, Physical Chemistry, Chemical Physics - PCCP.

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

A. Ashworth, J. Holton, A. Cohen, 2022, bioRxiv.

Inhibitor Binding Modulates Protonation States in the Active Site of SARS-CoV-2 Main Protease

K. Weiss, G. Phillips, Qiu Zhang, 2021, bioRxiv.

Protonation states in SARS-CoV-2 main protease mapped by neutron crystallography

H. O’Neill, K. Weiss, G. Phillips, 2020, bioRxiv.

Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro

Julie C. Mitchell, Daniel A. Jacobson, D. Jacobson, 2021, bioRxiv.

Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor

Arnold N. Tharrington, Jerry M. Parks, Russell B. Davidson, 2022, ACS pharmacology & translational science.

Highly Drug-Resistant HIV-1 Protease Mutant PRS17 Shows Enhanced Binding to Substrate Analogues

I. Weber, R. Harrison, J. Agniswamy, 2019, ACS omega.

High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor

Rick L. Stevens, Ian T. Foster, Austin R. Clyde, 2021, bioRxiv.

A novel family of sugar-specific phosphodiesterases that remove zwitterionic modifications of GlcNAc

J. Foster, B. Anton, C. Taron, 2023, bioRxiv.

Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography

J. Louis, Qiu Zhang, L. Coates, 2021, IUCrJ.

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

H. O’Neill, K. Weiss, G. Phillips, 2020, The Journal of biological chemistry.

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

A. Joachimiak, H. O’Neill, K. Tan, 2020, IUCrJ.

Potent HIV‐1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein‐Ligand X‐ray Structural Studies

Arun K. Ghosh, I. Weber, H. Mitsuya, 2019, ChemMedChem.

Biochemical characterization of mRNA capping enzyme from Faustovirus

G. B. Robb, D. Kneller, Nan Dai, 2023, bioRxiv.

Novel HIV PR inhibitors with C4-substituted bis-THF and bis-fluoro-benzyl target the two active site mutations of highly drug resistant mutant PRS17.

Arun K. Ghosh, I. Weber, J. Agniswamy, 2021, Biochemical and biophysical research communications.