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List of works by Susanta Das

Chapter 10. Nuclear Quantum Effects in Enzymatic Reactions

Critical study of the charge transfer parameter for the calculation of interaction energy using the local hard-soft acid-base principle.

scientific article published on 9 October 2013

Electron Detachment and Subsequent Structural Changes of Water Clusters

scientific article published on 2 February 2016

EnzyDock: Protein-Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes

scientific article published on 27 August 2019

First principles model calculations of the biosynthetic pathway in selinadiene synthase.

scientific article published on 4 July 2016

In Silico Collision Cross Section Calculations to Aid Metabolite Annotation

scientific article published in 2022

Metabolite Structure Assignment Using in silico NMR Techniques

scientific article published on 01 July 2020

Nucleoside-2',3'/3',5'-bis(thio)phosphate antioxidants are also capable of disassembly of amyloid beta42-Zn(ii)/Cu(ii) aggregates via Zn(ii)/Cu(ii)-chelation.

scientific article published in May 2016

Oxidative addition of the C-I bond on aluminum nanoclusters.

scientific article

Practical Aspects of Multiscale Classical and Quantum Simulations of Enzyme Reactions

scientific article published on 01 July 2016

Quantum Chemistry Calculations for Metabolomics

scientific article published in 2021

Rapid Convergence of Energy and Free Energy Profiles with QM Size in QM/MM Simulations of Proton Transfer in DNA.

scientific article published on 15 February 2018

Understanding the site selectivity in small-sized neutral and charged Al(n) (4 ≤ N ≤ 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption

scientific article published on 28 May 2013

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