Nisanth N. Nair

Publication Activity (10 Years)

Years Active: 2004-2023
Publications (10 Years): 10

Top Topics

Sampling Methods

Chemical Reactions

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Publications

Shubhandra Tripathi, Nisanth N. Nair
Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein. J. Chem. Inf. Model. 63 (16) (2023)
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) (2023)
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) (2022)
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) (2022)
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)
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) (2021)
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) (2021)
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) (2020)
Sudhir K. Sahoo, Nisanth N. Nair
clusters. J. Comput. Chem. 37 (18) (2016)
Shalini Awasthi, Venkat Kapil, Nisanth N. Nair
Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics. J. Comput. Chem. 37 (16) (2016)
Sudhir K. Sahoo, Nisanth N. Nair
A potential with low point charges for pure siliceous zeolites. J. Comput. Chem. 36 (20) (2015)
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) (2015)
Nisanth N. Nair, Thomas Bredow, Karl Jug
Molecular dynamics implementation in MSINDO: Study of silicon clusters. J. Comput. Chem. 25 (10) (2004)