Nishanth N Nair (Nisanth N Nair)

ResearcherID Scopus Author ID Loop profile ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 19

Top Topics

Multidrug Resistant

Diffusion Weighted

Molecular Dynamics

Klebsiella Pneumoniae

Top Venues

Journal of computational chemistry

The journal of physical chemistry. B

Journal of chemical theory and computation

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Shivani Verma, Nishanth N Nair
A Comprehensive Study of Factors Affecting the Prediction of the p K a Shift of Asp 26 in Thioredoxin Protein. The journal of physical chemistry. B 128 (30) (2024)
Paramita Sarkar, Weipan Xu, Melissa Vázquez-Hernández, Geetika Dhanda, Shubhandra Tripathi, Debajyoti Basak, Hexin Xie, Lea Schipp, Pascal Dietze, Julia E Bandow, Nishanth N Nair, Jayanta Haldar
Enhancing the antibacterial efficacy of vancomycin analogues: targeting metallo-β-lactamases and cell wall biosynthesis. Chemical science (2024)
Shivani Verma, Nishanth N Nair
A Comprehensive Study of Factors Affecting the Prediction of the p K a Shift of Asp 26 in Thioredoxin Protein. The journal of physical chemistry. B (2024)
Shitanshu Bajpai, Brian K Petkov, Muchen Tong, Charlles R A Abreu, Nishanth N Nair, Mark E Tuckerman
An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package. Journal of computational chemistry (2023)
Shubhandra Tripathi, Nishanth N Nair
Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein. Journal of chemical information and modeling (2023)
Ritama Kar, Sagarmoy Mandal, Vaishali Thakkur, Bernd Meyer, Nishanth N Nair
Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat. Journal of chemical theory and computation (2023)
Chandan Kumar Das, Abhinav Gupta, Nishanth N Nair
Probing the general base for DNA polymerization in telomerase: a molecular dynamics investigation. Physical chemistry chemical physics : PCCP (2023)
Abhinav Gupta, Shivani Verma, Ramsha Javed, Suraj Sudhakar, Saurabh Srivastava, Nishanth N Nair
Exploration of high dimensional free energy landscapes by a combination of temperature-accelerated sliced sampling and parallel biasing. Journal of computational chemistry 43 (17) (2022)
Sagarmoy Mandal, Ritama Kar, Bernd Meyer, Nishanth N Nair
Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe 2+ /Fe 3+ Redox Reaction. Chemphyschem : a European journal of chemical physics and physical chemistry (2022)
Sagarmoy Mandal, Ritama Kar, Tobias Klöffel, Bernd Meyer, Nishanth N Nair
Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals. Journal of computational chemistry 43 (9) (2022)
Anji Babu Kapakayala, Nishanth N Nair
Boosting the conformational sampling by combining replica exchange with solute tempering and well-sliced metadynamics. Journal of computational chemistry 42 (31) (2021)
Sagarmoy Mandal, Vaishali Thakkur, Nishanth N Nair
Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based Ab Initio Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution. Journal of chemical theory and computation 17 (4) (2021)
Asit Pal, Subhendu Pal, Shivani Verma, Motoyuki Shiga, Nishanth N Nair
Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes. Journal of computational chemistry 42 (28) (2021)
Sagarmoy Mandal, Nishanth N Nair
Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves. Journal of computational chemistry 41 (19) (2020)
Chandan Kumar Das, Nishanth N Nair
Elucidating the Molecular Basis of Avibactam-Mediated Inhibition of Class A β-Lactamases. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (43) (2020)
Sagarmoy Mandal, Nishanth N Nair
Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping. The Journal of chemical physics 151 (15) (2019)
Sagarmoy Mandal, Jayashrita Debnath, Bernd Meyer, Nishanth N Nair
Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions. The Journal of chemical physics 149 (14) (2018)
Shalini Awasthi, Shalini Gupta, Ravi Tripathi, Nishanth N Nair
Mechanism and Kinetics of Aztreonam Hydrolysis Catalyzed by Class-C β-Lactamase: A Temperature-Accelerated Sliced Sampling Study. The journal of physical chemistry. B 122 (15) (2018)
Giuseppe Fisicaro, Luigi Genovese, Oliviero Andreussi, Sagarmoy Mandal, Nishanth N Nair, Nicola Marzari, Stefan Goedecker
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations. Journal of chemical theory and computation 13 (8) (2017)