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An APT charge based descriptor for atomic level description of chemical Raman enhancement by adsorption of 4-Mercaptopyridine on semiconducting nanoclusters: A theoretical study Journal Article

Harjinder Singh

N. V. Suresh Kumar,Harjinder Singh

Vibrational spectroscopy, 107 , 103019 (2020)

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Quantum mechanical investigation of the nature of nucleobase-urea stacking interaction, a crucial driving force in RNA unfolding in aqueous urea Journal Article

U. Deva Priyakumar

Nitish Alodia, Tanashree Jaganade, U Deva Priyakumar

Journal of Chemical Sciences, 130 , 15 (2018)

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Controlling Nuclear and Electronic Motion in Molecules Journal Article

Harjinder Singh

Harjinder singh

Proceedings of Theory Conference on "Ten Years of Excellence in Science: 2006 - 2016, 5 , 20-30 (2017)

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Atomistic details of the molecular recognition of DNA-RNA hybrid duplex by ribonuclease H enzyme Journal Article

U. Deva Priyakumar

Gorle Suresh, U. Deva Priyakumar

Journal of Chemical Sciences, 127 , 1701-1713 (2015)

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Structure, energetics, and dynamics of smectite clay interlayer hydration: Molecular dynamics and metadynamics investigation of Na-hectorite Journal Article

Marimuthu Krishnan

Christin P Morrow, A Özgür Yazaydin, Marimuthu Krishnan, Geoffrey M Bowers, Andrey G Kalinichev, R James Kirkpatrick

The Journal of Physical Chemistry C, 10 , 5172–5187 (2013)

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Crenarchaeal chromatin proteins Cren7 and Sul7 compact DNA by inducing rigid bends Journal Article

U. Deva Priyakumar

Rosalie PC Driessen, He Meng, Gorle Suresh, Rajesh Shahapure, Giovanni Lanzani, U Deva Priyakumar, Malcolm F White, Helmut Schiessel, John Van Noort, Remus Th Dame

Nucleic acids research, 41 , 196–205 (2013)

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Electronic structure theory based study of proline interacting with gold nano clusters Journal Article

Harjinder Singh

Sandhya Rai,Harjinder Singh

Mol Model, 12 , 115-125 (2012)

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Impact of 2′‐hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all‐atom additive force field for RNA Journal Article

U. Deva Priyakumar

Elizabeth J Denning, U. Deva Priyakumar, Lennart Nilsson, Alexander D Mackerell Jr

Journal of computational chemistry, 32 , 1929-1943 (2011)

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Temperature dependence of protein dynamics simulated with three different water models Journal Article

Marimuthu Krishnan

Dennis C Glass, Marimuthu Krishnan, David R Nutt, Jeremy C Smith

Journal of Chemical Theory and Computation, 6 , 1390-1400 (2010)

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Genetic algorithm optimization of laser pulses for molecular quantum state excitation Journal Article

Harjinder Singh

Sitansh Sharma,Harjinder Singh,Gabriel Balint-Kurti

J. Chem. Phys, 132 , 64108 (2010)

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Structural and energetic determinants of thermal stability and hierarchical unfolding pathways of hyperthermophilic proteins, Sac7d and Sso7d Journal Article

U. Deva Priyakumar

U. Deva Priyakumar, S Ramakrishna, KR Nagarjuna, S Karunakar Reddy

The Journal of Physical Chemistry B, 114 , 1707–1718 (2010)

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