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Sehr Naseem-Khan, Ph.D

Affiliations: 
2015-2018 Chemistry Sorbonne Université, Paris, France 
 2018- Chemistry University of North Texas, Denton, TX, United States 
Area:
Theoretical Chemistry
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"Sehr Naseem-Khan"
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Jean-Philip Piquemal grad student 2015-2018 Sorbonne Université
 (Development of a polarizable ab initio force field : From separability of intermolecular interactions to condensed phase properties)
G. Andres Cisneros post-doc 2018- University of North Texas

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Publications

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Naseem-Khan S, Lagardère L, Narth C, et al. (2022) Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations. Journal of Chemical Theory and Computation
Li AWH, Zabrady K, Bainbridge LJ, et al. (2022) Molecular basis for the initiation of DNA primer synthesis. Nature
Naseem-Khan S, Berger MB, Leddin EM, et al. (2022) Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2 RNA-Dependent RNA Polymerase. Journal of Chemical Information and Modeling
Naseem-Khan S, Piquemal JP, Cisneros GA. (2021) Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term. The Journal of Chemical Physics. 155: 194103
Nochebuena J, Naseem-Khan S, Cisneros GA. (2021) Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials. Wiley Interdisciplinary Reviews. Computational Molecular Science. 11
Naseem-Khan S, Gresh N, Misquitta AJ, et al. (2021) Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields. Journal of Chemical Theory and Computation
El Khoury L, Naseem-Khan S, Kwapien K, et al. (2017) Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions. Journal of Computational Chemistry
Gresh N, Naseem-Khan S, Lagardère L, et al. (2017) Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li, Na, K, and Rb Series. Assessment of the Accuracy of the SIBFA Anisotropic Polarizable Molecular Mechanics Potential. The Journal of Physical Chemistry. B. 121: 3997-4014
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