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ORCIDNisanth N. Nair
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Journal Articles
- 2023
[j12]Shitanshu Bajpai, Brian K. Petkov, Muchen Tong, Charlles R. A. Abreu, Nisanth N. Nair
, Mark E. Tuckerman:
An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package. J. Comput. Chem. 44(28): 2166-2183 (2023)- [j11]Shubhandra Tripathi, Nisanth N. Nair:
Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein. J. Chem. Inf. Model. 63(16): 5182-5191 (2023) - 2022
- [j10]Sagarmoy Mandal, Ritama Kar, Tobias Klöffel, Bernd Meyer, Nisanth N. Nair:
Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals. J. Comput. Chem. 43(9): 588-597 (2022) - [j9]Abhinav Gupta, Shivani Verma, Ramsha Javed, Suraj Sudhakar, Saurabh Srivastava, Nisanth N. Nair:
Exploration of high dimensional free energy landscapes by a combination of temperature-accelerated sliced sampling and parallel biasing. J. Comput. Chem. 43(17): 1186-1200 (2022) - 2021
- [j8]Asit Pal, Subhendu Pal, Shivani Verma, Motoyuki Shiga, Nisanth N. Nair:
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes. J. Comput. Chem. 42(28): 1996-2003 (2021) - [j7]Anji Babu Kapakayala, Nisanth N. Nair:
Boosting the conformational sampling by combining replica exchange with solute tempering and well-sliced metadynamics. J. Comput. Chem. 42(31): 2233-2240 (2021) - 2020
- [j6]Sagarmoy Mandal, Nisanth N. Nair:
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves. J. Comput. Chem. 41(19): 1790-1797 (2020) - 2016
- [j5]Shalini Awasthi, Venkat Kapil, Nisanth N. Nair:
Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics. J. Comput. Chem. 37(16): 1413-1424 (2016) - [j4]Sudhir K. Sahoo, Nisanth N. Nair:
CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters. J. Comput. Chem. 37(18): 1657-1667 (2016) - 2015
- [j3]Sadanandam Namsani, Nisanth N. Nair, Jayant K. Singh:
Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles. J. Comput. Chem. 36(15): 1176-1186 (2015) - [j2]Sudhir K. Sahoo, Nisanth N. Nair:
A potential with low point charges for pure siliceous zeolites. J. Comput. Chem. 36(20): 1562-1567 (2015) - 2004
- [j1]Nisanth N. Nair, Thomas Bredow, Karl Jug:
Molecular dynamics implementation in MSINDO: Study of silicon clusters. J. Comput. Chem. 25(10): 1255-1263 (2004)
Conference and Workshop Papers
- 2021
- [c1]Kuo-Chun Chiu, Dongping Du, Nisanth N. Nair, Yuncheng Du:
Deep Neural Network-Based Survival Analysis for Skin Cancer Prediction in Heart Transplant Recipients. EMBC 2021: 2144-2147
Coauthor Index
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