Das AK - Search Results

1

Configurational Entropy of Folded Proteins and Its Importance for Intrinsically Disordered Proteins.

Liu M, Das AK, Lincoff J, Sasmal S, Cheng SY, Vernon RM, Forman-Kay JD, Head-Gordon T. Liu M, et al. Among authors: das ak. Int J Mol Sci. 2021 Mar 26;22(7):3420. doi: 10.3390/ijms22073420. Int J Mol Sci. 2021. PMID: 33810353 Free PMC article.

2

Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule.

Das AK, Demerdash ON, Head-Gordon T. Das AK, et al. J Chem Theory Comput. 2018 Dec 11;14(12):6722-6733. doi: 10.1021/acs.jctc.8b00978. Epub 2018 Nov 28. J Chem Theory Comput. 2018. PMID: 30428257

3

A Reactive Force Field with Coarse-Grained Electrons for Liquid Water.

Leven I, Hao H, Das AK, Head-Gordon T. Leven I, et al. Among authors: das ak. J Phys Chem Lett. 2020 Nov 5;11(21):9240-9247. doi: 10.1021/acs.jpclett.0c02516. Epub 2020 Oct 19. J Phys Chem Lett. 2020. PMID: 33073998

4

From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis.

Mao Y, Loipersberger M, Horn PR, Das A, Demerdash O, Levine DS, Prasad Veccham S, Head-Gordon T, Head-Gordon M. Mao Y, et al. Annu Rev Phys Chem. 2021 Apr 20;72:641-666. doi: 10.1146/annurev-physchem-090419-115149. Epub 2021 Feb 26. Annu Rev Phys Chem. 2021. PMID: 33636998

5

Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach.

Das AK, Liu M, Head-Gordon T. Das AK, et al. J Chem Theory Comput. 2022 Feb 8;18(2):953-967. doi: 10.1021/acs.jctc.1c00537. Epub 2022 Jan 24. J Chem Theory Comput. 2022. PMID: 35072483

6

A benchmark dataset for Hydrogen Combustion.

Guan X, Das A, Stein CJ, Heidar-Zadeh F, Bertels L, Liu M, Haghighatlari M, Li J, Zhang O, Hao H, Leven I, Head-Gordon M, Head-Gordon T. Guan X, et al. Sci Data. 2022 May 17;9(1):215. doi: 10.1038/s41597-022-01330-5. Sci Data. 2022. PMID: 35581204 Free PMC article.

7

NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces.

Haghighatlari M, Li J, Guan X, Zhang O, Das A, Stein CJ, Heidar-Zadeh F, Liu M, Head-Gordon M, Bertels L, Hao H, Leven I, Head-Gordon T. Haghighatlari M, et al. Digit Discov. 2022 Apr 27;1(3):333-343. doi: 10.1039/d2dd00008c. eCollection 2022 Jun 13. Digit Discov. 2022. PMID: 35769203 Free PMC article.

8

Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions.

Aldossary A, Gimferrer M, Mao Y, Hao H, Das AK, Salvador P, Head-Gordon T, Head-Gordon M. Aldossary A, et al. Among authors: das ak. J Phys Chem A. 2023 Feb 23;127(7):1760-1774. doi: 10.1021/acs.jpca.2c08061. Epub 2023 Feb 8. J Phys Chem A. 2023. PMID: 36753558

9

Development of an Advanced Force Field for Water Using Variational Energy Decomposition Analysis.

Das AK, Urban L, Leven I, Loipersberger M, Aldossary A, Head-Gordon M, Head-Gordon T. Das AK, et al. J Chem Theory Comput. 2019 Sep 10;15(9):5001-5013. doi: 10.1021/acs.jctc.9b00478. Epub 2019 Aug 26. J Chem Theory Comput. 2019. PMID: 31408601

10

Energy Decomposition Analysis for Interactions of Radicals: Theory and Implementation at the MP2 Level with Application to Hydration of Halogenated Benzene Cations and Complexes between CO₂^-· and Pyridine and Imidazole.

Loipersberger M, Lee J, Mao Y, Das AK, Ikeda K, Thirman J, Head-Gordon T, Head-Gordon M. Loipersberger M, et al. Among authors: das ak. J Phys Chem A. 2019 Nov 7;123(44):9621-9633. doi: 10.1021/acs.jpca.9b08586. Epub 2019 Oct 29. J Phys Chem A. 2019. PMID: 31621324

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