Neeraj Kumar

ResearcherID ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 29

Top Topics

Mass Spectrometry

Machine Learning

Respiratory Syndrome Coronavirus

Crystal Structure

Top Venues

Journal of chemical information and modeling

Journal of the American Society for Mass Spectrometry

Bioengineering (Basel, Switzerland)

ACS applied materials & interfaces

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

Publications

Doo Nam Kim, Andrew D McNaughton, Neeraj Kumar
Leveraging Artificial Intelligence to Expedite Antibody Design and Enhance Antibody-Antigen Interactions. Bioengineering (Basel, Switzerland) 11 (2) (2024)
Doo Nam Kim, Andrew D McNaughton, Neeraj Kumar
Leveraging Artificial Intelligence to Expedite Antibody Design and Enhance Antibody-Antigen Interactions. Bioengineering (Basel, Switzerland) 11 (2) (2024)
Stephanie M Thibert, Deseree J Reid, Jesse William Wilson, Rohith Varikoti, Natalia Maltseva, Katherine J Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou
Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins. Journal of the American Society for Mass Spectrometry 35 (5) (2024)
Stephanie M Thibert, Deseree J Reid, Jesse William Wilson, Rohith Varikoti, Natalia Maltseva, Katherine J Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou
Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins. Journal of the American Society for Mass Spectrometry 35 (5) (2024)
Stephanie M Thibert, Deseree J Reid, Jesse William Wilson, Rohith Varikoti, Natalia Maltseva, Katherine J Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou
Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins. Journal of the American Society for Mass Spectrometry (2024)
Stephanie M Thibert, Deseree J Reid, Jesse William Wilson, Rohith Varikoti, Natalia Maltseva, Katherine J Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou
Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins. Journal of the American Society for Mass Spectrometry 35 (5) (2024)
Doo Nam Kim, Andrew D McNaughton, Neeraj Kumar
Leveraging Artificial Intelligence to Expedite Antibody Design and Enhance Antibody-Antigen Interactions. Bioengineering (Basel, Switzerland) 11 (2) (2024)
Stephanie M Thibert, Deseree J Reid, Jesse William Wilson, Rohith Varikoti, Natalia Maltseva, Katherine J Schultz, Agustin Kruel, Gyorgy Babnigg, Andrzej Joachimiak, Neeraj Kumar, Mowei Zhou
Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins. Journal of the American Society for Mass Spectrometry 35 (5) (2024)
Andrew D McNaughton, Rajendra P Joshi, Carter R Knutson, Anubhav Fnu, Kevin J Luebke, Jeremiah P Malerich, Peter B Madrid, Neeraj Kumar
Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties. 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 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)
Andrew D McNaughton, Rajendra P Joshi, Carter R Knutson, Anubhav Fnu, Kevin J Luebke, Jeremiah P Malerich, Peter B Madrid, Neeraj Kumar
Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties. 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)
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)
Andrew D McNaughton, Rajendra P Joshi, Carter R Knutson, Anubhav Fnu, Kevin J Luebke, Jeremiah P Malerich, Peter B Madrid, Neeraj Kumar
Machine Learning Models for Predicting Molecular UV-Vis Spectra with Quantum Mechanical Properties. 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)
Steph-Yves Louis, Edirisuriya M Dilanga Siriwardane, Rajendra P Joshi, Sadman Sadeed Omee, Neeraj Kumar, Jianjun Hu
Accurate Prediction of Voltage of Battery Electrode Materials Using Attention-Based Graph Neural Networks. ACS applied materials & interfaces (2022)
Rajendra P Joshi, Neeraj Kumar
Artificial Intelligence for Autonomous Molecular Design: A Perspective. Molecules (Basel, Switzerland) 26 (22) (2021)
Isaiah A Moses, Rajendra P Joshi, Burak Ozdemir, Neeraj Kumar, Jesse Eickholt, Veronica Barone
Machine Learning Screening of Metal-Ion Battery Electrode Materials. ACS applied materials & interfaces 13 (45) (2021)
Andrew D McNaughton, Erin L Bredeweg, James Manzer, Jeremy Zucker, Nathalie Munoz Munoz, Meagan C Burnet, Ernesto S Nakayasu, Kyle R Pomraning, Eric D Merkley, Ziyu Dai, William B Chrisler, Scott E Baker, Peter C St John, Neeraj Kumar
Bayesian Inference for Integrating Yarrowia lipolytica Multiomics Datasets with Metabolic Modeling. ACS synthetic biology 10 (11) (2021)
Matthew K Matlock, Max Hoffman, Na Le Dang, Dakota L Folmsbee, Luke A Langkamp, Geoffrey R Hutchison, Neeraj Kumar, Kathryn Sarullo, S Joshua Swamidass
Deep Learning Coordinate-Free Quantum Chemistry. The journal of physical chemistry. A 125 (40) (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)
Rajendra P Joshi, Niklas W A Gebauer, Mridula Bontha, Mercedeh Khazaieli, Rhema M James, James B Brown, Neeraj Kumar
3D-Scaffold: A Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds. The journal of physical chemistry. B 125 (44) (2021)
Edirisuriya M Dilanga Siriwardane, Rajendra P Joshi, Neeraj Kumar, Deniz Çakır
Revealing the Formation Energy-Exfoliation Energy-Structure Correlation of MAB Phases Using Machine Learning and DFT. ACS applied materials & interfaces 12 (26) (2020)
Jacob H Artz, Oleg A Zadvornyy, David W Mulder, Stephen M Keable, Aina E Cohen, Michael W Ratzloff, S Garrett Williams, Bojana Ginovska, Neeraj Kumar, Jinhu Song, Scott E McPhillips, Catherine M Davidson, Artem Y Lyubimov, Natasha Pence, Gerrit J Schut, Anne K Jones, S Michael Soltis, Michael W W Adams, Simone Raugei, Paul W King, John W Peters
Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases. Journal of the American Chemical Society 142 (3) (2020)
Neeraj Kumar, Denis Bucher, Pawel M Kozlowski
Mechanistic Implications of Reductive Co-C Bond Cleavage in B12-Dependent Methylmalonyl CoA Mutase. The journal of physical chemistry. B 123 (10) (2019)
Michael L Pegis, Daniel J Martin, Catherine F Wise, Anna C Brezny, Samantha I Johnson, Lewis E Johnson, Neeraj Kumar, Simone Raugei, James M Mayer
Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin. Journal of the American Chemical Society 141 (20) (2019)
William R Cannon, Jeremy D Zucker, Douglas J Baxter, Neeraj Kumar, Scott E Baker, Jennifer M Hurley, Jay C Dunlap
Prediction of Metabolite Concentrations, Rate Constants and Post-Translational Regulation Using Maximum Entropy-Based Simulations with Application to Central Metabolism of Neurospora crassa. Processes (Basel, Switzerland) 6 (6) (2018)