Akshaya Das - Publications

Chemistry University of California, Berkeley, Berkeley, CA, United States 

23 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Aldossary A, Gimferrer M, Mao Y, Hao H, Das AK, Salvador P, Head-Gordon T, Head-Gordon M. Force Decomposition Analysis: A Method to Decompose Intermolecular Forces into Physically Relevant Component Contributions. The Journal of Physical Chemistry. A. PMID 36753558 DOI: 10.1021/acs.jpca.2c08061  0.615
2022 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. NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces. Digital Discovery. 1: 333-343. PMID 35769203 DOI: 10.1039/d2dd00008c  0.753
2022 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. A benchmark dataset for Hydrogen Combustion. Scientific Data. 9: 215. PMID 35581204 DOI: 10.1038/s41597-022-01330-5  0.747
2022 Das AK, Liu M, Head-Gordon T. Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach. Journal of Chemical Theory and Computation. PMID 35072483 DOI: 10.1021/acs.jctc.1c00537  0.55
2021 Mondal P, Cazade PA, Das AK, Bereau T, Meuwly M. Multipolar Force Fields for Amide-I Spectroscopy from Conformational Dynamics of the Alanine Trimer. The Journal of Physical Chemistry. B. PMID 34559531 DOI: 10.1021/acs.jpcb.1c05423  0.748
2021 Liu M, Das AK, Lincoff J, Sasmal S, Cheng SY, Vernon RM, Forman-Kay JD, Head-Gordon T. Configurational Entropy of Folded Proteins and Its Importance for Intrinsically Disordered Proteins. International Journal of Molecular Sciences. 22. PMID 33810353 DOI: 10.3390/ijms22073420  0.652
2021 Mao Y, Loipersberger M, Horn PR, Das A, Demerdash O, Levine DS, Veccham SP, Head-Gordon T, Head-Gordon M. From Intermolecular Interaction Energies and Observable Shifts to Component Contributions and Back Again: A Tale of Variational Energy Decomposition Analysis. Annual Review of Physical Chemistry. PMID 33636998 DOI: 10.1146/annurev-physchem-090419-115149  0.745
2020 Leven I, Hao H, Das AK, Head-Gordon T. A Reactive Force Field with Coarse-Grained Electrons for Liquid Water. The Journal of Physical Chemistry Letters. 9240-9247. PMID 33073998 DOI: 10.1021/acs.jpclett.0c02516  0.779
2019 Loipersberger M, Lee J, Mao Y, Das AK, Ikeda K, Thirman J, Head-Gordon T, Head-Gordon M. 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 CO and Pyridine and Imidazole. The Journal of Physical Chemistry. A. PMID 31621324 DOI: 10.1021/Acs.Jpca.9B08586  0.499
2019 Das AK, Urban L, Leven I, Loipersberger M, Aldossary A, Head-Gordon M, Head-Gordon T. Development of an Advanced Force Field for Water using Variational Energy Decomposition Analysis. Journal of Chemical Theory and Computation. PMID 31408601 DOI: 10.1021/Acs.Jctc.9B00478  0.784
2019 Brickel S, Das AK, Unke OT, Turan HT, Meuwly M. Reactive molecular dynamics for the [Cl–CH 3 –Br] − reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields Electronic Structure. 1: 024002. DOI: 10.1088/2516-1075/AB1EDB  0.71
2018 Das AK, Demerdash ON, Head-Gordon T. Improvements to the AMOEBA Force Field by Introducing Anisotropic Atomic Polarizability of the Water Molecule. Journal of Chemical Theory and Computation. PMID 30428257 DOI: 10.1021/Acs.Jctc.8B00978  0.76
2018 Schmid MH, Das AK, Landis CR, Meuwly M. Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes and Reactions. Journal of Chemical Theory and Computation. PMID 29490133 DOI: 10.1021/Acs.Jctc.7B01210  0.543
2018 Meuwly M, Das AK. Kinetics and Structural Interpretation of Competitive Ligand Binding for NO Dioxygenation in Truncated Hemoglobin N. Angewandte Chemie (International Ed. in English). PMID 29356324 DOI: 10.1002/Anie.201711445  0.449
2018 Das AK, Meuwly M. Kinetische Analyse und strukturelle Interpretation der kompetitiven Ligandenbindung für Denitrifikation in gekürztem Hämoglobin N Angewandte Chemie. 130: 3567-3572. DOI: 10.1002/Ange.201711445  0.369
2017 Wörner HJ, Arrell CA, Banerji N, Cannizzo A, Chergui M, Das AK, Hamm P, Keller U, Kraus PM, Liberatore E, Lopez-Tarifa P, Lucchini M, Meuwly M, Milne C, Moser JE, et al. Charge migration and charge transfer in molecular systems. Structural Dynamics (Melville, N.Y.). 4: 061508. PMID 29333473 DOI: 10.1063/1.4996505  0.442
2017 Das AK, Meuwly M. Hydration Control Through Intramolecular Degrees of Freedom: Molecular Dynamics of [Cu(II)(Imidazole)4]. The Journal of Physical Chemistry. B. PMID 28846415 DOI: 10.1021/Acs.Jpcb.7B05949  0.474
2016 Das AK, Meuwly M. Empirical Force Fields for Mechanistic Studies of Chemical Reactions in Proteins. Methods in Enzymology. 577: 31-55. PMID 27498633 DOI: 10.1016/Bs.Mie.2016.05.045  0.501
2016 Soloviov M, Das AK, Meuwly M. Structural Interpretation of Metastable States in Myoglobin-NO. Angewandte Chemie (International Ed. in English). PMID 27410027 DOI: 10.1002/Anie.201604552  0.427
2016 Soloviov M, Das AK, Meuwly M. Strukturelle Interpretation metastabiler Zustände in Myoglobin-NO Angewandte Chemie. 128: 10280-10285. DOI: 10.1002/Ange.201604552  0.376
2015 Das AK, Solomon RV, Hofmann F, Meuwly M. Inner-Shell Water Rearrangement Following Photo-Excitation of Tris(2,2'-bipyridine)iron(II). The Journal of Physical Chemistry. B. PMID 26651360 DOI: 10.1021/Acs.Jpcb.5B10980  0.448
2015 Jin H, Goyal P, Das AK, Gaus M, Meuwly M, Cui Q. Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 26624804 DOI: 10.1021/Acs.Jpcb.5B09656  0.476
2015 Cazade PA, Tran H, Bereau T, Das AK, Kläsi F, Hamm P, Meuwly M. Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study. The Journal of Chemical Physics. 142: 212415. PMID 26049435 DOI: 10.1063/1.4916630  0.709
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