Iyengar SS - Search Results

1

Challenges in constructing accurate methods for hydrogen transfer reactions in large biological assemblies: rare events sampling for mechanistic discovery and tensor networks for quantum nuclear effects.

DeGregorio N, Iyengar SS. DeGregorio N, et al. Among authors: iyengar ss. Faraday Discuss. 2019 Dec 16;221(0):379-405. doi: 10.1039/c9fd00071b. Faraday Discuss. 2019. PMID: 31591627

2

Efficient and Adaptive Methods for Computing Accurate Potential Surfaces for Quantum Nuclear Effects: Applications to Hydrogen-Transfer Reactions.

DeGregorio N, Iyengar SS. DeGregorio N, et al. Among authors: iyengar ss. J Chem Theory Comput. 2018 Jan 9;14(1):30-47. doi: 10.1021/acs.jctc.7b00927. Epub 2017 Dec 19. J Chem Theory Comput. 2018. PMID: 29182347

3

Adaptive Dimensional Decoupling for Compression of Quantum Nuclear Wave Functions and Efficient Potential Energy Surface Representations through Tensor Network Decomposition.

DeGregorio N, Iyengar SS. DeGregorio N, et al. Among authors: iyengar ss. J Chem Theory Comput. 2019 May 14;15(5):2780-2796. doi: 10.1021/acs.jctc.8b01113. Epub 2019 May 1. J Chem Theory Comput. 2019. PMID: 31002502

4

Graph-Theory-Based Molecular Fragmentation for Efficient and Accurate Potential Surface Calculations in Multiple Dimensions.

Kumar A, DeGregorio N, Iyengar SS. Kumar A, et al. Among authors: iyengar ss. J Chem Theory Comput. 2021 Nov 9;17(11):6671-6690. doi: 10.1021/acs.jctc.1c00065. Epub 2021 Oct 8. J Chem Theory Comput. 2021. PMID: 34623129

5

Graph-Theoretic Molecular Fragmentation for Potential Surfaces Leads Naturally to a Tensor Network Form and Allows Accurate and Efficient Quantum Nuclear Dynamics.

Kumar A, DeGregorio N, Ricard T, Iyengar SS. Kumar A, et al. Among authors: iyengar ss. J Chem Theory Comput. 2022 Dec 13;18(12):7243-7259. doi: 10.1021/acs.jctc.2c00484. Epub 2022 Nov 4. J Chem Theory Comput. 2022. PMID: 36332133

6

Quantum wavepacket ab initio molecular dynamics: an approach for computing dynamically averaged vibrational spectra including critical nuclear quantum effects.

Sumner I, Iyengar SS. Sumner I, et al. Among authors: iyengar ss. J Phys Chem A. 2007 Oct 18;111(41):10313-24. doi: 10.1021/jp074522d. Epub 2007 Sep 26. J Phys Chem A. 2007. PMID: 17894476

7

Hydrogen tunneling in an enzyme active site: a quantum wavepacket dynamical perspective.

Iyengar SS, Sumner I, Jakowski J. Iyengar SS, et al. J Phys Chem B. 2008 Jun 26;112(25):7601-13. doi: 10.1021/jp7103215. Epub 2008 Jun 4. J Phys Chem B. 2008. PMID: 18528972

8

Multistage ab initio quantum wavepacket dynamics for electronic structure and dynamics in open systems: momentum representation, coupled electron-nuclear dynamics, and external fields.

Pacheco AB, Iyengar SS. Pacheco AB, et al. Among authors: iyengar ss. J Chem Phys. 2011 Feb 21;134(7):074107. doi: 10.1063/1.3534797. J Chem Phys. 2011. PMID: 21341828

9

Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events.

Phatak P, Sumner I, Iyengar SS. Phatak P, et al. Among authors: iyengar ss. J Phys Chem B. 2012 Aug 30;116(34):10145-64. doi: 10.1021/jp3015047. Epub 2012 Aug 17. J Phys Chem B. 2012. PMID: 22838384 Free PMC article.

10

Active Site Dynamical Effects in the Hydrogen Transfer Rate-limiting Step in the Catalysis of Linoleic Acid by Soybean Lipoxygenase-1 (SLO-1): Primary and Secondary Isotope Contributions.

Phatak P, Venderley J, Debrota J, Li J, Iyengar SS. Phatak P, et al. Among authors: iyengar ss. J Phys Chem B. 2015 Jul 30;119(30):9532-46. doi: 10.1021/acs.jpcb.5b02385. Epub 2015 Jul 14. J Phys Chem B. 2015. PMID: 26079999

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