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Raghunathan, Shampa
19
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1
Intramolecular proton transfer reaction dynamics using mach..:
Raghunathan, Shampa
;
Kashyap Nakirikanti, Sai Ajay
Machine Learning: Science and Technology. 4 (2023) 3 - p. 035006 , 2023
Link:
https://doi.org/10.1088/..
?
2
Desolvation of Peptide Bond by O to S Substitution Impacts ..:
Khatri, Bhavesh
;
Raghunathan, Shampa
;
Chakraborti, Sohini
...
Angewandte Chemie International Edition. 60 (2021) 47 - p. 24870-24874 , 2021
Link:
https://doi.org/10.1002/..
?
3
SCONES: Self-Consistent Neural Network for Protein Stabilit..:
Samaga, Yashas B. L.
;
Raghunathan, Shampa
;
Priyakumar, U. Deva
The Journal of Physical Chemistry B. 125 (2021) 38 - p. 10657-10671 , 2021
Link:
https://doi.org/10.1021/..
?
4
MoleGuLAR: Molecule Generation Using Reinforcement Learning..:
Goel, Manan
;
Raghunathan, Shampa
;
Laghuvarapu, Siddhartha
.
Journal of Chemical Information and Modeling. 61 (2021) 12 - p. 5815-5826 , 2021
Link:
https://doi.org/10.1021/..
?
5
Desolvation of Peptide Bond by O to S Substitution Impacts ..:
Khatri, Bhavesh
;
Raghunathan, Shampa
;
Chakraborti, Sohini
...
Angewandte Chemie. 133 (2021) 47 - p. 25074-25078 , 2021
Link:
https://doi.org/10.1002/..
?
6
Molecular representations for machine learning applications..:
Raghunathan, Shampa
;
Priyakumar, U. Deva
International Journal of Quantum Chemistry. 122 (2021) 7 - p. , 2021
Link:
https://doi.org/10.1002/..
?
7
Multiscale Modeling of Wobble to Watson–Crick-Like Guanine–..:
Chandorkar, Shreya
;
Raghunathan, Shampa
;
Jaganade, Tanashree
.
International Journal of Molecular Sciences. 22 (2021) 11 - p. 5411 , 2021
Link:
https://doi.org/10.3390/..
?
8
Urea-aromatic interactions in biology:
Raghunathan, Shampa
;
Jaganade, Tanashree
;
Priyakumar, U. Deva
Biophysical Reviews. 12 (2020) 1 - p. 65-84 , 2020
Link:
https://doi.org/10.1007/..
?
9
Machine Learning for Accurate Force Calculations in Molecul..:
Pattnaik, Punyaslok
;
Raghunathan, Shampa
;
Kalluri, Tarun
...
The Journal of Physical Chemistry A. 124 (2020) 34 - p. 6954-6967 , 2020
Link:
https://doi.org/10.1021/..
?
10
Urea-water solvation of protein side chain models:
Jaganade, Tanashree
;
Chattopadhyay, Aditya
;
Raghunathan, Shampa
.
Journal of Molecular Liquids. 311 (2020) - p. 113191 , 2020
Link:
https://doi.org/10.1016/..
?
11
Polarizable Multipolar Molecular Dynamics Using Distributed..:
Devereux, Mike
;
Pezzella, Marco
;
Raghunathan, Shampa
.
Journal of Chemical Theory and Computation. 16 (2020) 12 - p. 7267-7280 , 2020
Link:
https://doi.org/10.1021/..
?
12
Transition between [R]- and [S]-stereoisomers without bond ..:
Raghunathan, Shampa
;
Yadav, Komal
;
Rojisha, V. C.
...
Physical Chemistry Chemical Physics. 22 (2020) 26 - p. 14983-14991 , 2020
Link:
https://doi.org/10.1039/..
?
13
The Role of Water in the Stability of Wild-type and Mutant ..:
Raghunathan, Shampa
;
El Hage, Krystel
;
Desmond, Jasmine L.
..
The Journal of Physical Chemistry B. 122 (2018) 28 - p. 7038-7048 , 2018
Link:
https://doi.org/10.1021/..
?
14
A Novel, Computationally Efficient Multipolar Model Employi..:
Devereux, Mike
;
Raghunathan, Shampa
;
Fedorov, Dmitri G.
.
Journal of Chemical Theory and Computation. 10 (2014) 10 - p. 4229-4241 , 2014
Link:
https://doi.org/10.1021/..
?
15
Electron dynamics across molecular wires: A time-dependent ..:
Ramakrishnan, Raghunathan
;
Raghunathan, Shampa
;
Nest, Mathias
Chemical Physics. 420 (2013) - p. 44-49 , 2013
Link:
https://doi.org/10.1016/..
1-15