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Nupur Bansal
Nupur Bansal
Computational Chemist, Biogen
Verified email at biogen.com - Homepage
Title
Cited by
Cited by
Year
The role of the active site flap in streptavidin/biotin complex formation
N Bansal, Z Zheng, LF Song, J Pei, KM Merz Jr
Journal of the American Chemical Society 140 (16), 5434-5446, 2018
222018
Understanding allosteric interactions in hMLKL protein that modulate necroptosis and its inhibition
N Bansal, S Sciabola, G Bhisetti
Scientific Reports 9 (1), 16853, 2019
202019
On the fly estimation of host–guest binding free energies using the movable type method: participation in the SAMPL5 blind challenge
N Bansal, Z Zheng, DS Cerutti, KM Merz
Journal of computer-aided molecular design 31, 47-60, 2017
202017
Detailed potential of mean force studies on host–guest systems from the SAMPL6 challenge
LF Song, N Bansal, Z Zheng, KM Merz
Journal of computer-aided molecular design 32, 1013-1026, 2018
192018
Microscopic Hydration Properties of the Aβ1–42 Peptide Monomer and the Globular Protein Ubiquitin: A Comparative Molecular Dynamics Study
JC Jose, P Khatua, N Bansal, N Sengupta, S Bandyopadhyay
The Journal of Physical Chemistry B 118 (40), 11591-11604, 2014
172014
Generation of pairwise potentials using multidimensional data mining
Z Zheng, J Pei, N Bansal, H Liu, LF Song, KM Merz Jr
Journal of Chemical Theory and Computation 14 (10), 5045-5067, 2018
132018
Discovery of small-molecule positive allosteric modulators of Parkin E3 ligase
E Shlevkov, P Murugan, D Montagna, E Stefan, A Hadzipasic, JS Harvey, ...
IScience 25 (1), 2022
122022
Incorporation of side chain flexibility into protein binding pockets using MTflex
N Bansal, Z Zheng, KM Merz Jr
Bioorganic & Medicinal Chemistry 24 (20), 4978-4987, 2016
112016
Mechanism of Ubiquitin Ligase Activation of Parkin by a Small Molecule Molecular Glue
K Gehring, V Sauvé, E Stefan, N Croteau, T Goiran, R Fakih, N Bansal, ...
2024
Machine Learning Methods as a Cost-Effective Alternative to Physics-Based Binding Free Energy Calculations
N Bansal, Y Wang, S Sciabola
Molecules 29 (4), 830, 2024
2024
Sarcomatoid Hepatocellular Carcinoma: A Case Report and Imaging Findings
P Kumar, N Bansal
Ann Clin Case Rep 6, 1921, 2021
2021
Binding free energy calculations on host-guest systems
L Song, N Bansal, Z Zheng, K Merz
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019
2019
Fast, accurate X-ray density-driven ligand docking on the free energy surface using the MovableType method coupled with QM/MM X-ray refinement
L Westerhoff, O Borbulevych, Z Zheng, N Bansal, K Merz
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018
2018
Conformational Sampling of Binding Pocket and Predicting Binding Free Energies
N Bansal
Michigan State University. Chemistry, 2018
2018
MTRec-flex: A novel method for incorporating flexibility in the receptor's binding pocket
N Bansal, Z Zheng, K Merz
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016
2016
Scalable, fragment-based ensemble generator for docking studies, structure prediction, and condensed-phase simulations
D Cerutti, Z Zheng, N Bansal, K Merz
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016
2016
Further development of the movable-type energy sampling method and its application in the biomolecular systems
Z Zheng, D Cerutti, N Bansal, K Merz
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016
2016
Fast, accurate X-ray density-driven ligand docking on the free energy surface using the MovableType method coupled with Phenix/DivCon
LM Westerhoff, O Borbulevych, Z Zheng, N Bansal, RI Martin, KM Merz Jr
Foundations of Crystallography 31, 47, 2016
2016
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