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Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field.
J Chem Theory Comput. 2023 Jun 13;19(11):3251-3275. doi: 10.1021/acs.jctc.3c00039. Epub 2023 May 11.
J Chem Theory Comput. 2023.
PMID: 37167319
Free PMC article.
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.
Horton JT, Boothroyd S, Wagner J, Mitchell JA, Gokey T, Dotson DL, Behara PK, Ramaswamy VK, Mackey M, Chodera JD, Anwar J, Mobley DL, Cole DJ.
Horton JT, et al. Among authors: behara pk.
J Chem Inf Model. 2022 Nov 28;62(22):5622-5633. doi: 10.1021/acs.jcim.2c01153. Epub 2022 Nov 9.
J Chem Inf Model. 2022.
PMID: 36351167
Free PMC article.
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SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials.
Eastman P, Behara PK, Dotson DL, Galvelis R, Herr JE, Horton JT, Mao Y, Chodera JD, Pritchard BP, Wang Y, De Fabritiis G, Markland TE.
Eastman P, et al. Among authors: behara pk.
Sci Data. 2023 Jan 4;10(1):11. doi: 10.1038/s41597-022-01882-6.
Sci Data. 2023.
PMID: 36599873
Free PMC article.
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A transferable double exponential potential for condensed phase simulations of small molecules.
Horton JT, Boothroyd S, Behara PK, Mobley DL, Cole DJ.
Horton JT, et al. Among authors: behara pk.
Digit Discov. 2023 Jul 10;2(4):1178-1187. doi: 10.1039/d3dd00070b. eCollection 2023 Aug 8.
Digit Discov. 2023.
PMID: 38013814
Free PMC article.
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Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling.
Behara PK , Dupuis M .
Behara PK , et al.
Phys Chem Chem Phys. 2020 May 21;22(19):10609-10623. doi: 10.1039/c9cp05133c. Epub 2019 Oct 31.
Phys Chem Chem Phys. 2020.
PMID: 31670326
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Synthesis and Anisotropic Electrocatalytic Activity of Covellite Nanoplatelets with Fixed Thickness and Tunable Diameter.
Liu Y, Zhang H, Behara PK, Wang X, Zhu D, Ding S, Ganesh SP, Dupuis M, Wu G, Swihart MT.
Liu Y, et al. Among authors: behara pk.
ACS Appl Mater Interfaces. 2018 Dec 12;10(49):42417-42426. doi: 10.1021/acsami.8b15895. Epub 2018 Nov 30.
ACS Appl Mater Interfaces. 2018.
PMID: 30451490
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Optimization of Dengue-3 recombinant NS1 protein expression in E. coli and in vitro refolding for diagnostic applications.
Athmaram TN, Saraswat S, Misra P, Shrivastava S, Singh AK, Verma SK, Gopalan N, Behara PK, Rao PV.
Athmaram TN, et al. Among authors: behara pk.
Virus Genes. 2013 Apr;46(2):219-30. doi: 10.1007/s11262-012-0851-5. Epub 2012 Nov 28.
Virus Genes. 2013.
PMID: 23188193
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