Naseem-Khan S - Search Results

1

Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2 RNA-Dependent RNA Polymerase.

Naseem-Khan S, Berger MB, Leddin EM, Maghsoud Y, Cisneros GA. Naseem-Khan S, et al. J Chem Inf Model. 2022 May 23;62(10):2456-2465. doi: 10.1021/acs.jcim.2c00201. Epub 2022 Apr 18. J Chem Inf Model. 2022. PMID: 35435671 Free PMC article.

2

Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term.

Naseem-Khan S, Piquemal JP, Cisneros GA. Naseem-Khan S, et al. J Chem Phys. 2021 Nov 21;155(19):194103. doi: 10.1063/5.0072380. J Chem Phys. 2021. PMID: 34800949 Free PMC article.

3

Molecular basis for the initiation of DNA primer synthesis.

Li AWH, Zabrady K, Bainbridge LJ, Zabrady M, Naseem-Khan S, Berger MB, Kolesar P, Cisneros GA, Doherty AJ. Li AWH, et al. Among authors: naseem khan s. Nature. 2022 May;605(7911):767-773. doi: 10.1038/s41586-022-04695-0. Epub 2022 May 4. Nature. 2022. PMID: 35508653 Free PMC article.

4

Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials.

Nochebuena J, Naseem-Khan S, Cisneros GA. Nochebuena J, et al. Among authors: naseem khan s. Wiley Interdiscip Rev Comput Mol Sci. 2021 Jul-Aug;11(4):e1515. doi: 10.1002/wcms.1515. Epub 2021 Jan 12. Wiley Interdiscip Rev Comput Mol Sci. 2021. PMID: 34367343 Free PMC article.

5

Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations.

Naseem-Khan S, Lagardère L, Narth C, Cisneros GA, Ren P, Gresh N, Piquemal JP. Naseem-Khan S, et al. J Chem Theory Comput. 2022 Jun 14;18(6):3607-3621. doi: 10.1021/acs.jctc.2c00029. Epub 2022 May 16. J Chem Theory Comput. 2022. PMID: 35575306 Free PMC article.

6

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.

Gresh N, Naseem-Khan S, Lagardère L, Piquemal JP, Sponer JE, Sponer J. Gresh N, et al. Among authors: naseem khan s. J Phys Chem B. 2017 Apr 27;121(16):3997-4014. doi: 10.1021/acs.jpcb.7b01836. Epub 2017 Apr 13. J Phys Chem B. 2017. PMID: 28363025

7

Importance of explicit smeared lone-pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange-repulsion and charge transfer contributions.

El Khoury L, Naseem-Khan S, Kwapien K, Hobaika Z, Maroun RG, Piquemal JP, Gresh N. El Khoury L, et al. Among authors: naseem khan s. J Comput Chem. 2017 Aug 15;38(22):1897-1920. doi: 10.1002/jcc.24830. Epub 2017 May 30. J Comput Chem. 2017. PMID: 28558168

8

Assessment of SAPT and Supermolecular EDA Approaches for the Development of Separable and Polarizable Force Fields.

Naseem-Khan S, Gresh N, Misquitta AJ, Piquemal JP. Naseem-Khan S, et al. J Chem Theory Comput. 2021 May 11;17(5):2759-2774. doi: 10.1021/acs.jctc.0c01337. Epub 2021 Apr 20. J Chem Theory Comput. 2021. PMID: 33877844

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