235 citations · 394 across the 16 of their papers we have counts for
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Kinetics of Barrier Crossing Events from Temperature Accelerated Sliced Sampling Simulations
Sameer Saurav, Debjit Das, Ramsha Javed +1
Temperature-accelerated sliced sampling (TASS) is a well-established enhanced sampling method that facilitates exhaustive exploration of high-dimensional collective variable (CV) s…
Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
Ritama Kar, Sagarmoy Mandal, Vaishali Thakkur +2
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.…
Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe/Fe Redox Reaction
Sagarmoy Mandal, Ritama Kar, Bernd Meyer +1
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, su…
Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer Reactions in Enzymes and in Solution
Sagarmoy Mandal, Vaishali Thakkur, Nisanth N. Nair
Ab initio molecular dynamics (AIMD) with hybrid density functionals and plane wave basis is computationally expensive due to the high computational cost of exact exchange energy ev…
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
Ab initio molecular dynamics (AIMD) simulations employing density functional theory (DFT) and plane waves are routinely carried out using density functionals at the level of Genera…
Speeding-up Ab Initio Molecular Dynamics with Hybrid Functionals using Adaptively Compressed Exchange Operator based Multiple Timestepping
Sagarmoy Mandal, Nisanth N. Nair
Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals and plane waves are of great interest owing to the accuracy of this approach in treating condensed…
Hydrolysis of Cephalexin and Meropenem by New Delhi Metallo -Lactamase: Substrate Protonation Mechanism is Drug Dependent
Chandan Kumar Das, Nisanth N. Nair
Emergence of antibiotic resistance due to New Delhi Metallo -lactamase (NDM-1) bacterial enzymes is of great concern due to their ability to hydrolyze wide range of antibiotics.…
Exploring High Dimensional Free Energy Landscapes: Temperature Accelerated Sliced Sampling
Shalini Awasthi, Nisanth N. Nair
Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However, computational efficiency of…