Daniel W. Kneller
Oak Ridge National Laboratory(US)
Publications by Year
Research Areas
Computational Drug Discovery Methods, Protein Structure and Dynamics, SARS-CoV-2 and COVID-19 Research, Enzyme Structure and Function, HIV Research and Treatment
Most-Cited Works
- → Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography(2020)485 cited
- → Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19(2020)187 cited
- → Unusual zwitterionic catalytic site of SARS–CoV-2 main protease revealed by neutron crystallography(2020)134 cited
- → Malleability of the SARS-CoV-2 3CL Mpro Active-Site Cavity Facilitates Binding of Clinical Antivirals(2020)132 cited
- → Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease(2022)122 cited
- → High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor(2021)106 cited
- → Highly Resistant HIV-1 Proteases and Strategies for Their Inhibition(2015)74 cited
- → 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(2020)66 cited
- → Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease(2020)58 cited
- → Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease(2021)57 cited