Payel Das

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 17

Top Topics

Molecular Dynamics Simulations

Top Venues

Journal of chemical information and modeling

The journal of physical chemistry. B

Communications chemistry

Science advances

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

Publications

Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Hatem Helal, Jesun Firoz, Jenna A Bilbrey, Henry Sprueill, Kristina M Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S Xantheas, Sutanay Choudhury
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. Journal of chemical information and modeling 64 (5) (2024)
Vijil Chenthamarakshan, Samuel C Hoffman, C David Owen, Petra Lukacik, Claire Strain-Damerell, Daren Fearon, Tika R Malla, Anthony Tumber, Christopher J Schofield, Helen M E Duyvesteyn, Wanwisa Dejnirattisai, Loic Carrique, Thomas S Walter, Gavin R Screaton, Tetiana Matviiuk, Aleksandra Mojsilovic, Jason Crain, Martin Austin Walsh, David I Stuart, Payel Das
Accelerating drug target inhibitor discovery with a deep generative foundation model. Science advances 9 (25) (2023)
Jack Scantlebury, Lucy Vost, Anna Carbery, Thomas E Hadfield, Oliver M Turnbull, Nathan Brown, Vijil Chenthamarakshan, Payel Das, Harold Grosjean, Frank von Delft, Charlotte M Deane
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. Journal of chemical information and modeling 63 (10) (2023)
Jack Scantlebury, Lucy Vost, Anna Carbery, Thomas E Hadfield, Oliver M Turnbull, Nathan Brown, Vijil Chenthamarakshan, Payel Das, Harold Grosjean, Frank von Delft, Charlotte M Deane
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. Journal of chemical information and modeling 63 (10) (2023)
Jack Scantlebury, Lucy Vost, Anna Carbery, Thomas E Hadfield, Oliver M Turnbull, Nathan Brown, Vijil Chenthamarakshan, Payel Das, Harold Grosjean, Frank von Delft, Charlotte M Deane
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. Journal of chemical information and modeling (2023)
Eleni E Litsa, Vijil Chenthamarakshan, Payel Das, Lydia E Kavraki
An end-to-end deep learning framework for translating mass spectra to de-novo molecules. Communications chemistry 6 (1) (2023)
Jack Scantlebury, Lucy Vost, Anna Carbery, Thomas E Hadfield, Oliver M Turnbull, Nathan Brown, Vijil Chenthamarakshan, Payel Das, Harold Grosjean, Frank von Delft, Charlotte M Deane
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening. Journal of chemical information and modeling (2023)
Payel Das, Tom Sercu, Kahini Wadhawan, Inkit Padhi, Sebastian Gehrmann, Flaviu Cipcigan, Vijil Chenthamarakshan, Hendrik Strobelt, Cicero Dos Santos, Pin-Yu Chen, Yi Yan Yang, Jeremy P K Tan, James Hedrick, Jason Crain, Aleksandra Mojsilovic
Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations. Nature biomedical engineering 5 (6) (2021)
Eleni E Litsa, Payel Das, Lydia E Kavraki
Prediction of drug metabolites using neural machine translation. Chemical science 11 (47) (2020)
Sneha Menon, Neelanjana Sengupta, Payel Das
Nanoscale Interplay of Membrane Composition and Amyloid Self-Assembly. The journal of physical chemistry. B 124 (28) (2020)
Gregory S Custer, Hongcheng Xu, Silvina Matysiak, Payel Das
How Hydrophobic Hydration Destabilizes Surfactant Micelles at Low Temperature: A Coarse-Grained Simulation Study. Langmuir : the ACS journal of surfaces and colloids 34 (42) (2018)
Hongsuk Kang, Francisco X Vázquez, Leili Zhang, Payel Das, Leticia Toledo-Sherman, Binquan Luan, Michael Levitt, Ruhong Zhou
Emerging β-Sheet Rich Conformations in Supercompact Huntingtin Exon-1 Mutant Structures. Journal of the American Chemical Society 139 (26) (2017)
Gregory S Custer, Payel Das, Silvina Matysiak
Interplay between Conformational Heterogeneity and Hydration in the Folding Landscape of a Designed Three-Helix Bundle. The journal of physical chemistry. B 121 (13) (2017)
Payel Das, Anita R Chacko, Georges Belfort
Alzheimer's Protective Cross-Interaction between Wild-Type and A2T Variants Alters Aβ42 Dimer Structure. ACS chemical neuroscience 8 (3) (2016)