Molecular dynamics implementation in MSINDO: Study of silicon clusters. - Nisanth N. Nair; Thomas Bredow; Karl Jug (J. Comput. Chem., 2004)

Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles. - Sadanandam Namsani; Nisanth N. Nair; Jayant K. Singh (J. Comput. Chem., 2015)

A potential with low point charges for pure siliceous zeolites. - Sudhir K. Sahoo; Nisanth N. Nair (J. Comput. Chem., 2015)

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics. - Shalini Awasthi; Venkat Kapil; Nisanth N. Nair (J. Comput. Chem., 2016)

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rhn clusters. - Sudhir K. Sahoo; Nisanth N. Nair (J. Comput. Chem., 2016)

Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves. - Sagarmoy Mandal; Nisanth N. Nair (J. Comput. Chem., 2020)

Deep Neural Network-Based Survival Analysis for Skin Cancer Prediction in Heart Transplant Recipients. - Kuo-Chun Chiu; Dongping Du; Nisanth N. Nair; Yuncheng Du (EMBC, 2021)

Boosting the conformational sampling by combining replica exchange with solute tempering and well-sliced metadynamics. - Anji Babu Kapakayala; Nisanth N. Nair (J. Comput. Chem., 2021)

Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes. - Asit Pal; Subhendu Pal; Shivani Verma; Motoyuki Shiga; Nisanth N. Nair (J. Comput. Chem., 2021)

Exploration of high dimensional free energy landscapes by a combination of temperature-accelerated sliced sampling and parallel biasing. - Abhinav Gupta; Shivani Verma; Ramsha Javed; Suraj Sudhakar; Saurabh Srivastava; Nisanth N. Nair (J. Comput. Chem., 2022)

Improving the scaling and performance of multiple time stepping-based molecular dynamics with hybrid density functionals. - Sagarmoy Mandal; Ritama Kar; Tobias Klöffel; Bernd Meyer 013; Nisanth N. Nair (J. Comput. Chem., 2022)

An interoperable implementation of collective-variable based enhanced sampling methods in extended phase space within the OpenMM package. - Shitanshu Bajpai; Brian K. Petkov; Muchen Tong; Charlles R. A. Abreu; Nisanth N. Nair; Mark E. Tuckerman (J. Comput. Chem., 2023)

Temperature Accelerated Sliced Sampling to Probe Ligand Dissociation from Protein. - Shubhandra Tripathi; Nisanth N. Nair (J. Chem. Inf. Model., 2023)