Announcements | Centre for Modeling and Simulation | Savitribai Phule Pune University

Research Seminar | Probing the significance of cooperative and fluxional effects in clusters and phospholipids through ab inito molecular dynamical simulations

Title	Probing the significance of cooperative and fluxional effects in clusters and phospholipids through ab inito molecular dynamical simulations
Speaker	Sailaja Krishnamurty, National Chemical Laboratory, Pune Dr. Sailaja Krishnamurty is a scientist at the National Chemical Laboratory, Pune. Her current research emphasis is computational design of materials towards applications in renewable energy and sustainable environment using quantum chemical methods, hybrid methods such as quantum chemical/molecular mechanics (QM/MM) simulations and Ab Initio Molecular Dynamics (AIMD).
Date & Time	Saturday, 09 February 2019 \| 10:30-11:30
Venue	Kelkar Lab, CMS, SPPU
Abstract	Finite temperature behavior or response of material and biological systems has been successfully explored by classical molecular dynamics methodology in the past as well as present. On the other hand application of ab initio molecular dynamics methodology to catalytically relevant systems is computationally expensive and to biological systems is unthinkable. The present talk discusses application of ab initio based molecular dynamical simulations to some of the practically relevant materials such as nano sized catalysts and bio molecules. The ensuing surprises; contradictions and limitations are discussed in bearing with the experimental information available/experimental results. The talk ends with the scope of application of molecular dynamical simulations towards futuristic devices in conjunction with classical mechanics based molecular dynamics.
Organizer/Host	Vaishali Shah (vaishali AT unipune.ac.in), School of Scientific Computing, SPPU

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