Shaik MS - Search Results

1

Calculation of Raman optical activity spectra of methyl-β-D-glucose incorporating a full molecular dynamics simulation of hydration effects.

Cheeseman JR, Shaik MS, Popelier PL, Blanch EW. Cheeseman JR, et al. Among authors: shaik ms. J Am Chem Soc. 2011 Apr 6;133(13):4991-7. doi: 10.1021/ja110825z. Epub 2011 Mar 14. J Am Chem Soc. 2011. PMID: 21401137

2

Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential.

Shaik MS, Liem SY, Popelier PL. Shaik MS, et al. J Chem Phys. 2010 May 7;132(17):174504. doi: 10.1063/1.3409563. J Chem Phys. 2010. PMID: 20459171

3

Simulation of liquid imidazole using a high-rank quantum topological electrostatic potential.

Shaik MS, Liem SY, Yuan Y, Popelier PL. Shaik MS, et al. Phys Chem Chem Phys. 2010 Dec 7;12(45):15040-55. doi: 10.1039/c0cp00417k. Epub 2010 Oct 21. Phys Chem Chem Phys. 2010. PMID: 20967311

4

Aqueous imidazole solutions: a structural perspective from simulations with high-rank electrostatic multipole moments.

Liem SY, Shaik MS, Popelier PL. Liem SY, et al. Among authors: shaik ms. J Phys Chem B. 2011 Oct 6;115(39):11389-98. doi: 10.1021/jp2053234. Epub 2011 Sep 9. J Phys Chem B. 2011. PMID: 21870832

5

The dynamic behavior of a liquid ethanol-water mixture: a perspective from quantum chemical topology.

Mejía SM, Mills MJ, Shaik MS, Mondragon F, Popelier PL. Mejía SM, et al. Among authors: shaik ms. Phys Chem Chem Phys. 2011 May 7;13(17):7821-33. doi: 10.1039/c0cp02869j. Epub 2011 Mar 25. Phys Chem Chem Phys. 2011. PMID: 21437345

6

Calculation of the relative acidities and oxidation potentials of para-substituted phenols. A model for alpha-tocopherol in solution.

Singh NK, Shaik MS, O'Malley PJ, Popelier PL. Singh NK, et al. Among authors: shaik ms. Org Biomol Chem. 2007 Jun 7;5(11):1739-43. doi: 10.1039/b703831n. Epub 2007 May 1. Org Biomol Chem. 2007. PMID: 17520142

7

Transferability of quantum topological atoms in terms of electrostatic interaction energy.

Rafat M, Shaik M, Popelier PL. Rafat M, et al. J Phys Chem A. 2006 Dec 21;110(50):13578-83. doi: 10.1021/jp0652190. J Phys Chem A. 2006. PMID: 17165885

8

An investigation of the conductivity of peptide nanotube networks prepared by enzyme-triggered self-assembly.

Xu H, Das AK, Horie M, Shaik MS, Smith AM, Luo Y, Lu X, Collins R, Liem SY, Song A, Popelier PL, Turner ML, Xiao P, Kinloch IA, Ulijn RV. Xu H, et al. Among authors: shaik ms. Nanoscale. 2010 Jun;2(6):960-6. doi: 10.1039/b9nr00233b. Epub 2010 Apr 6. Nanoscale. 2010. PMID: 20648293

9

Computing contact angles for oil-water-rock systems via thermodynamic integration.

Patel R, Addula RKR, Shaik M, Punnathanam SN. Patel R, et al. J Chem Phys. 2022 Oct 7;157(13):134705. doi: 10.1063/5.0101013. J Chem Phys. 2022. PMID: 36209002

10

Down-regulated HHLA2 enhances neoadjuvant immunotherapy efficacy in patients with non-small cell lung cancer (NSCLC) with chronic obstructive pulmonary disease (COPD).

Zeng A, Yin Y, Xu Z, Abuduwayiti A, Yang F, Shaik MS, Wang C, Chen K, Wang C, Fang X, Dai J. Zeng A, et al. Among authors: shaik ms. BMC Cancer. 2024 Mar 29;24(1):396. doi: 10.1186/s12885-024-12137-5. BMC Cancer. 2024. PMID: 38553708 Free PMC article.

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