Daniel W Kneller

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2020-2023
Publications (10 Years): 17

Top Venues

Journal of chemical information and modeling

IUCrJ

Nature communications

Physical chemistry chemical physics : PCCP

Oak Ridge National Laboratory

Georgia State University (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Oak Ridge National Laboratory Jan 06 2020

United States

Postdoctoral Researcher

Education History

Georgia State University - Dec 16 2019

United States

PHD :: Biology

Bradley University

United States

BSC :: Biology

Publications

Rajendra P Joshi, Katherine J Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J Kombala, Daniel W Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen Beth Jonsson, Kristoffer R Brandvold, Mowei Zhou, Martha S Head, Andrey Y Kovalevsky, Neeraj Kumar
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. Journal of chemical information and modeling 63 (5) (2023)
Rajendra P Joshi, Katherine J Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J Kombala, Daniel W Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen Beth Jonsson, Kristoffer R Brandvold, Mowei Zhou, Martha S Head, Andrey Y Kovalevsky, Neeraj Kumar
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. Journal of chemical information and modeling (2023)
Siu-Hong Chan, Christa N Molé, Dillon Nye, Lili Mitchell, Nan Dai, Jackson Buss, Daniel W Kneller, Joseph M Whipple, Gregory Brett Robb
Biochemical characterization of mRNA capping enzyme from Faustovirus. RNA (New York, N.Y.) (2023)
Rajendra P Joshi, Katherine J Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J Kombala, Daniel W Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen Beth Jonsson, Kristoffer R Brandvold, Mowei Zhou, Martha S Head, Andrey Y Kovalevsky, Neeraj Kumar
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. Journal of chemical information and modeling (2023)
Rajendra P Joshi, Katherine J Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J Kombala, Daniel W Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen Beth Jonsson, Kristoffer R Brandvold, Mowei Zhou, Martha S Head, Andrey Y Kovalevsky, Neeraj Kumar
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. Journal of chemical information and modeling 63 (5) (2023)
Rajendra P Joshi, Katherine J Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J Kombala, Daniel W Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen Beth Jonsson, Kristoffer R Brandvold, Mowei Zhou, Martha S Head, Andrey Y Kovalevsky, Neeraj Kumar
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. Journal of chemical information and modeling (2023)
Rajendra P Joshi, Katherine J Schultz, Jesse William Wilson, Agustin Kruel, Rohith Anand Varikoti, Chathuri J Kombala, Daniel W Kneller, Stephanie Galanie, Gwyndalyn Phillips, Qiu Zhang, Leighton Coates, Jyothi Parvathareddy, Surekha Surendranathan, Ying Kong, Austin Clyde, Arvind Ramanathan, Colleen Beth Jonsson, Kristoffer R Brandvold, Mowei Zhou, Martha S Head, Andrey Y Kovalevsky, Neeraj Kumar
AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2. Journal of chemical information and modeling (2023)
Daniel W Kneller, Oksana Gerlits, Luke L Daemen, Anna Pavlova, James C Gumbart, Yongqiang Cheng, Andrey Y Kovalevsky
Joint neutron/molecular dynamics vibrational spectroscopy reveals softening of HIV-1 protease upon binding of a tight inhibitor. Physical chemistry chemical physics : PCCP 24 (6) (2022)
Mikhail A Hameedi, Erica T Prates, Michael R Garvin, Irimpan I Mathews, B Kirtley Amos, Omar Demerdash, Mark Bechthold, Mamta Iyer, Simin Rahighi, Daniel W Kneller, Andrey Y Kovalevsky, Stephan Irle, Van Quan Vuong, Julie C Mitchell, Audrey Labbe, Stephanie Galanie, Soichi Wakatsuki, Daniel A Jacobson
Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro. Nature communications 13 (1) (2022)
Daniel W Kneller, Hui Li, Stephanie Galanie, Gwyndalyn Phillips, Audrey Labbé, Kevin L Weiss, Qiu Zhang, Mark A Arnould, Austin Clyde, Heng Ma, Arvind Ramanathan, Colleen Beth Jonsson, Martha S Head, Leighton Coates, John M Louis, Peter V Bonnesen, Andrey Y Kovalevsky
Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease. Journal of medicinal chemistry 64 (23) (2021)
Daniel W Kneller, Qiu Zhang, Leighton Coates, John M Louis, Andrey Y Kovalevsky
Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography. IUCrJ 8 (Pt 6) (2021)
Austin Clyde, Stephanie Galanie, Daniel W Kneller, Heng Ma, Yadu Babuji, Ben Blaiszik, Alexander Brace, Thomas Brettin, Kyle Chard, Ryan Chard, Leighton Coates, Ian Foster, Darin Hauner, Vlimos Kertesz, Neeraj Kumar, Hyungro Lee, Zhuozhao Li, Andre Merzky, Jurgen G Schmidt, Li Tan, Mikhail Titov, Anda Trifan, Matteo Turilli, Hubertus Van Dam, Srinivas C Chennubhotla, Shantenu Jha, Andrey Y Kovalevsky, Arvind Ramanathan, Martha S Head, Rick Stevens
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor. Journal of chemical information and modeling (2021)
Daniel W Kneller, Gwyndalyn Phillips, Hugh M O'Neill, Kemin Tan, Andrzej Joachimiak, Leighton Coates, Andrey Y Kovalevsky
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. IUCrJ 7 (Pt 6) (2020)
Anna Pavlova, Diane L Lynch, Isabella Daidone, Laura Zanetti-Polzi, Micholas Dean Smith, Chris Chipot, Daniel W Kneller, Andrey Y Kovalevsky, Leighton Coates, Andrei A Golosov, Callum J Dickson, Camilo Velez-Vega, José S Duca, Josh Vincent Vermaas, Yui Tik Pang, Atanu Acharya, Jerry M Parks, Jeremy C Smith, James C Gumbart
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease. Chemical science 12 (4) (2020)
Daniel W Kneller, Johnson Agniswamy, Robert W Harrison, Irene T Weber
Highly drug-resistant HIV-1 protease reveals decreased intra-subunit interactions due to clusters of mutations. The FEBS journal 287 (15) (2020)
Daniel W Kneller, Gwyndalyn Phillips, Andrey Y Kovalevsky, Leighton Coates
Room-temperature neutron and X-ray data collection of 3CL Mpro from SARS-CoV-2. Acta crystallographica. Section F, Structural biology communications 76 (Pt 10) (2020)
Daniel W Kneller, Gwyndalyn Phillips, Hugh Michael O'Neill, Robert Jedrzejczak, Lucy Stols, Paul Langan, Andrzej Joachimiak, Leighton Coates, Andrey Y Kovalevsky
Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography. Nature communications 11 (1) (2020)

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Publication Activity (10 Years)

Top Topics

Top Venues

Daniel W Kneller