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Nair, Nisanth N.
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1

A Comprehensive Study of Factors Affecting the Prediction o..:

Verma, Shivani ; Nair, Nisanth N.
The Journal of Physical Chemistry B.  , 2024
Link: https://doi.org/10.1021/..
 
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2

Synthesis of a highly thermostable insulin by phenylalanine..:

Sen, Shantanu ; Ali, Rafat ; Onkar, Akanksha...
Communications Chemistry.  7 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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3

Computational study of p$$\varvec{K}_\text{a}$$ shift of as..:

VERMA, SHIVANI ; NAIR, NISANTH N
Journal of Chemical Sciences.  135 (2023)  3 - p. , 2023
Link: https://doi.org/10.1007/..
 
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4

An interoperable implementation of collective‐variable base..:

Bajpai, Shitanshu ; Petkov, Brian K. ; Tong, Muchen...
Journal of Computational Chemistry.  44 (2023)  28 - p. 2166-2183 , 2023
Link: https://doi.org/10.1002/..
 
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5

Probing the general base for DNA polymerization in telomera..:

Das, Chandan Kumar ; Gupta, Abhinav ; Nair, Nisanth N.
Physical Chemistry Chemical Physics.  25 (2023)  20 - p. 14147-14157 , 2023
Link: https://doi.org/10.1039/..
 
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6

Temperature Accelerated Sliced Sampling to Probe Ligand Dis..:

Tripathi, Shubhandra ; Nair, Nisanth N.
Journal of Chemical Information and Modeling.  63 (2023)  16 - p. 5182-5191 , 2023
Link: https://doi.org/10.1021/..
 
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7

Inhibition Mechanism of Class D β-Lactamases by Avibactam:

Thakkur, Vaishali ; Das, Chandan Kumar ; Nair, Nisanth N.
ACS Catalysis.  12 (2022)  16 - p. 10338-10352 , 2022
Link: https://doi.org/10.1021/..
 
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8

Hybrid Functional and Plane Waves based Ab Initio Molecular..:

Mandal, Sagarmoy ; Kar, Ritama ; Meyer, Bernd.
ChemPhysChem.  24 (2022)  3 - p. , 2022
Link: https://doi.org/10.1002/..
 
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9

Exploration of high dimensional free energy landscapes by a..:

Gupta, Abhinav ; Verma, Shivani ; Javed, Ramsha...
Journal of Computational Chemistry.  43 (2022)  17 - p. 1186-1200 , 2022
Link: https://doi.org/10.1002/..
 
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10

Improving the scaling and performance of multiple time step..:

Mandal, Sagarmoy ; Kar, Ritama ; Klöffel, Tobias..
Journal of Computational Chemistry.  43 (2022)  9 - p. 588-597 , 2022
Link: https://doi.org/10.1002/..
 
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11

Proton-Exchange Reaction in Acidic Zeolites: Mechanism and ..:

Verma, Rahul ; Nair, Nisanth N.
The Journal of Physical Chemistry C.  126 (2022)  45 - p. 19169-19177 , 2022
Link: https://doi.org/10.1021/..
 
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12

Achieving an Order of Magnitude Speedup in Hybrid-Functiona..:

Mandal, Sagarmoy ; Thakkur, Vaishali ; Nair, Nisanth N.
Journal of Chemical Theory and Computation.  17 (2021)  4 - p. 2244-2255 , 2021
Link: https://doi.org/10.1021/..
 
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13

Boosting the conformational sampling by combining replica e..:

Kapakayala, Anji Babu ; Nair, Nisanth N.
Journal of Computational Chemistry.  42 (2021)  31 - p. 2233-2240 , 2021
Link: https://doi.org/10.1002/..
 
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14

Mean force based temperature accelerated sliced sampling: E..:

Pal, Asit ; Pal, Subhendu ; Verma, Shivani..
Journal of Computational Chemistry.  42 (2021)  28 - p. 1996-2003 , 2021
Link: https://doi.org/10.1002/..
 
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15

Elucidating the Molecular Basis of Avibactam‐Mediated Inhib..:

Das, Chandan Kumar ; Nair, Nisanth N.
Chemistry – A European Journal.  26 (2020)  43 - p. 9639-9651 , 2020
Link: https://doi.org/10.1002/..
 
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