Zobrazeno 1 - 10
of 547
pro vyhledávání: '"A, Nisanth"'
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at the level of
Externí odkaz:
http://arxiv.org/abs/2309.00651
Autor:
Shantanu Sen, Rafat Ali, Akanksha Onkar, Shivani Verma, Quazi Taushif Ahmad, Pratibha Bhadauriya, Pradip Sinha, Nisanth N. Nair, Subramaniam Ganesh, Sandeep Verma
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-10 (2024)
Abstract Globally, millions of diabetic patients require daily life-saving insulin injections. Insulin heat-lability and fibrillation pose significant challenges, especially in parts of the world without ready access to uninterrupted refrigeration. H
Externí odkaz:
https://doaj.org/article/55053c02b4db4ee2aded6b22f95af7c9
Publikováno v:
e-Prime: Advances in Electrical Engineering, Electronics and Energy, Vol 9, Iss , Pp 100724- (2024)
Vibration-based energy-harvesting (VEH) technology is a viable alternative power source that addresses the issue of battery capacity constraints in portable electronic devices. A novel design strategy for developing a piezoelectric vibrational energy
Externí odkaz:
https://doaj.org/article/f02f0709a1bc4233a8141bf0824c346e
Autor:
Verma, Shivani, Nair, Nisanth N.
Alchemical free energy calculations are widely used in predicting pKa, and binding free energy calculations in biomolecular systems. These calculations are carried out using either Free Energy Perturbation (FEP) or Thermodynamic Integration (TI). Num
Externí odkaz:
http://arxiv.org/abs/2211.13637
Kohn-Sham density functional theory and plane wave basis set based ab initio molecular dynamics (AIMD) simulation is a powerful tool for studying complex reactions in solutions, such as electron transfer (ET) reactions involving Fe$^{2+}$/Fe$^{3+}$ i
Externí odkaz:
http://arxiv.org/abs/2209.01437
Autor:
Nisanth Puliyath, Venugopalan AV
Publikováno v:
The Aging Male, Vol 27, Iss 1 (2024)
Externí odkaz:
https://doaj.org/article/73660e8169e6405ab1ea218f74b384cd
Publikováno v:
In e-Prime - Advances in Electrical Engineering, Electronics and Energy September 2024 9
Density functionals at the level of the Generalized Gradient Approximation (GGA) and a plane-wave basis set are widely used today to perform ab initio molecular dynamics (AIMD) simulations. Going up in the ladder of accuracy of density functionals fr
Externí odkaz:
http://arxiv.org/abs/2110.07670
Methods that combine collective variable (CV) based enhanced sampling and global tempering approaches are used in speeding-up the conformational sampling and free energy calculation of large and soft systems with a plethora of energy minima. In this
Externí odkaz:
http://arxiv.org/abs/2108.13641
Temperature Accelerated Sliced Sampling (TASS) is an efficient method to compute high dimensional free energy landscapes. The original TASS method employs the Weighted Histogram Analysis Method (WHAM) which is an iterative post-processing to reweight
Externí odkaz:
http://arxiv.org/abs/2106.03321