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Raghunathan, Shampa
29  results:
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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/..
 
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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/..
 
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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/..
 
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4

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/..
 
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5

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/..
 
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6

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/..
 
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7

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/..
 
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8

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/..
 
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9

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/..
 
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10

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/..
 
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11

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/..
 
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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/..
 
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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/..
 
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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/..
 
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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/..
 
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