Asthagiri DN - Search Results

1

All-Atom Biomolecular Simulation in the Exascale Era.

Beck TL, Carloni P, Asthagiri DN. Beck TL, et al. Among authors: asthagiri dn. J Chem Theory Comput. 2024 Mar 12;20(5):1777-1782. doi: 10.1021/acs.jctc.3c01276. Epub 2024 Feb 21. J Chem Theory Comput. 2024. PMID: 38382017 Review.

2

MD Simulation of Water Using a Rigid Body Description Requires a Small Time Step to Ensure Equipartition.

Asthagiri DN, Beck TL. Asthagiri DN, et al. J Chem Theory Comput. 2024 Jan 9;20(1):368-374. doi: 10.1021/acs.jctc.3c01153. Epub 2023 Dec 29. J Chem Theory Comput. 2024. PMID: 38156881

3

Tribute to Lawrence R. Pratt.

Ashbaugh HS, Asthagiri D, Beck TL, Rempe SB. Ashbaugh HS, et al. J Phys Chem B. 2021 May 20;125(19):4925-4927. doi: 10.1021/acs.jpcb.1c03298. J Phys Chem B. 2021. PMID: 34011143 No abstract available.

4

Theory and modeling of molecular modes in the NMR relaxation of fluids.

Pinheiro Dos Santos TJ, Orcan-Ekmekci B, Chapman WG, Singer PM, Asthagiri DN. Pinheiro Dos Santos TJ, et al. Among authors: asthagiri dn. J Chem Phys. 2024 Feb 14;160(6):064108. doi: 10.1063/5.0180040. J Chem Phys. 2024. PMID: 38341792

5

Hydration Free Energies of Polypeptides from Popular Implicit Solvent Models versus All-Atom Simulation Results Based on Molecular Quasichemical Theory.

Adhikari RS, Parambathu AV, Chapman WG, Asthagiri DN. Adhikari RS, et al. Among authors: asthagiri dn. J Phys Chem B. 2022 Nov 24;126(46):9607-9616. doi: 10.1021/acs.jpcb.2c05725. Epub 2022 Nov 10. J Phys Chem B. 2022. PMID: 36354351

6

Polarizability Plays a Decisive Role in Modulating Association between Molecular Cations and Anions.

Herman CE, Valiya Parambathu A, Asthagiri DN, Lenhoff AM. Herman CE, et al. Among authors: asthagiri dn. J Phys Chem Lett. 2023 Aug 10;14(31):7020-7026. doi: 10.1021/acs.jpclett.3c01566. Epub 2023 Jul 31. J Phys Chem Lett. 2023. PMID: 37523856

7

Influence of Charge Block Length on Conformation and Solution Behavior of Polyampholytes.

Shi WH, Adhikari RS, Asthagiri DN, Marciel AB. Shi WH, et al. Among authors: asthagiri dn. ACS Macro Lett. 2023 Feb 21;12(2):195-200. doi: 10.1021/acsmacrolett.2c00665. Epub 2023 Jan 25. ACS Macro Lett. 2023. PMID: 36695540

8

Effect of Nanoconfinement on NMR Relaxation of Heptane in Kerogen from Molecular Simulations and Measurements.

Valiya Parambathu A, Chapman WG, Hirasaki GJ, Asthagiri D, Singer PM. Valiya Parambathu A, et al. J Phys Chem Lett. 2023 Feb 2;14(4):1059-1065. doi: 10.1021/acs.jpclett.2c03699. Epub 2023 Jan 24. J Phys Chem Lett. 2023. PMID: 36693239

9

Hydrated Anions: From Clusters to Bulk Solution with Quasi-Chemical Theory.

Gomez DT, Pratt LR, Asthagiri DN, Rempe SB. Gomez DT, et al. Among authors: asthagiri dn. Acc Chem Res. 2022 Aug 16;55(16):2201-2212. doi: 10.1021/acs.accounts.2c00078. Epub 2022 Jul 13. Acc Chem Res. 2022. PMID: 35829622 Free PMC article.

10

Structural biology in the age of X-ray free-electron lasers and exascale computing.

Mous S, Poitevin F, Hunter MS, Asthagiri DN, Beck TL. Mous S, et al. Among authors: asthagiri dn. Curr Opin Struct Biol. 2024 Mar 27;86:102808. doi: 10.1016/j.sbi.2024.102808. Online ahead of print. Curr Opin Struct Biol. 2024. PMID: 38547555 Free article. Review.

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