Wang M - Search Results

1

Unraveling the Binding Mode of Cyclic Adenosine-Inosine Monophosphate (cAIMP) to STING through Molecular Dynamics Simulations.

Wang M, Fan B, Lu W, Ryde U, Chang Y, Han D, Lu J, Liu T, Gao Q, Chen C, Xu Y. Wang M, et al. Molecules. 2024 Jun 4;29(11):2650. doi: 10.3390/molecules29112650. Molecules. 2024. PMID: 38893524 Free PMC article.

2

Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation.

Xu Y, Fan B, Gao Y, Chen Y, Han D, Lu J, Liu T, Gao Q, Zhang JZ, Wang M. Xu Y, et al. Among authors: wang m. Molecules. 2022 Nov 30;27(23):8358. doi: 10.3390/molecules27238358. Molecules. 2022. PMID: 36500451 Free PMC article.

3

Predicting Relative Binding Affinity Using Nonequilibrium QM/MM Simulations.

Wang M, Mei Y, Ryde U. Wang M, et al. J Chem Theory Comput. 2018 Dec 11;14(12):6613-6622. doi: 10.1021/acs.jctc.8b00685. Epub 2018 Nov 8. J Chem Theory Comput. 2018. PMID: 30362750

4

Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methods.

Caldararu O, Olsson MA, Misini Ignjatović M, Wang M, Ryde U. Caldararu O, et al. Among authors: wang m. J Comput Aided Mol Des. 2018 Oct;32(10):1027-1046. doi: 10.1007/s10822-018-0158-2. Epub 2018 Sep 10. J Comput Aided Mol Des. 2018. PMID: 30203229

5

Host-Guest Relative Binding Affinities at Density-Functional Theory Level from Semiempirical Molecular Dynamics Simulations.

Wang M, Mei Y, Ryde U. Wang M, et al. J Chem Theory Comput. 2019 Apr 9;15(4):2659-2671. doi: 10.1021/acs.jctc.8b01280. Epub 2019 Mar 13. J Chem Theory Comput. 2019. PMID: 30811192

6

Convergence criteria for single-step free-energy calculations: the relation between the Π bias measure and the sample variance.

Wang M, Mei Y, Ryde U. Wang M, et al. Chem Sci. 2024 May 13;15(23):8786-8799. doi: 10.1039/d4sc00140k. eCollection 2024 Jun 12. Chem Sci. 2024. PMID: 38873060 Free PMC article.

7

Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls.

Wang JN, Xue Y, Li P, Pan X, Wang M, Shao Y, Mo Y, Mei Y. Wang JN, et al. Among authors: wang m. J Phys Chem Lett. 2023 May 25;14(20):4866-4875. doi: 10.1021/acs.jpclett.3c00671. Epub 2023 May 17. J Phys Chem Lett. 2023. PMID: 37196031 Free PMC article. Review.

8

Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics.

Jia X, Wang M, Shao Y, König G, Brooks BR, Zhang JZ, Mei Y. Jia X, et al. Among authors: wang m. J Chem Theory Comput. 2016 Feb 9;12(2):499-511. doi: 10.1021/acs.jctc.5b00920. Epub 2016 Jan 12. J Chem Theory Comput. 2016. PMID: 26731197

9

Application of midnight-noon ebb-flow combined with five-element music therapy in continuous nursing of patients with chronic wounds.

Li Y, Wang M, Shi Z, Wang X, Niu Y. Li Y, et al. Among authors: wang m. J Eval Clin Pract. 2025 Feb;31(1):e14216. doi: 10.1111/jep.14216. J Eval Clin Pract. 2025. PMID: 39764723

10

Deciphering pH Mismatching at the Electrified Electrode-Electrolyte Interface towards Understanding Intrinsic Water Molecule Oxidation Kinetics.

Wang M, Sakaushi K. Wang M, et al. Angew Chem Int Ed Engl. 2025 Jan 7:e202419823. doi: 10.1002/anie.202419823. Online ahead of print. Angew Chem Int Ed Engl. 2025. PMID: 39764721

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