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Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets.

Chakraborty H, Mogurampelly S, Yadav VK, Waghmare UV, Klein ML.

Nanoscale. 2018 Oct 24. doi: 10.1039/c8nr07373b. [Epub ahead of print]


Screening Libraries of Amphiphilic Janus Dendrimers Based on Natural Phenolic Acids to Discover Monodisperse Unilamellar Dendrimersomes.

Buzzacchera I, Xiao Q, Han H, Rahimi K, Li S, Kostina NY, Toebes BJ, Wilner SE, Möller M, Rodriguez-Emmenegger C, Baumgart T, Wilson DA, Wilson CJ, Klein ML, Percec V.

Biomacromolecules. 2018 Nov 7. doi: 10.1021/acs.biomac.8b01405. [Epub ahead of print]


A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine.

Kasimova MA, Yazici AT, Yudin Y, Granata D, Klein ML, Rohacs T, Carnevale V.

J Gen Physiol. 2018 Nov 5;150(11):1554-1566. doi: 10.1085/jgp.201812124. Epub 2018 Oct 17.


Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water.

Sun Z, Zheng L, Chen M, Klein ML, Paesani F, Wu X.

Phys Rev Lett. 2018 Sep 28;121(13):137401. doi: 10.1103/PhysRevLett.121.137401.


Progression of Geographic Atrophy in Age-related Macular Degeneration: AREDS2 Report Number 16.

Keenan TD, Agrón E, Domalpally A, Clemons TE, van Asten F, Wong WT, Danis RG, Sadda S, Rosenfeld PJ, Klein ML, Ratnapriya R, Swaroop A, Ferris FL 3rd, Chew EY; AREDS2 Research Group.

Ophthalmology. 2018 Jul 27. pii: S0161-6420(18)30875-3. doi: 10.1016/j.ophtha.2018.05.028. [Epub ahead of print]


Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites.

Wang Y, Yang E, Wells MM, Bondarenko V, Woll K, Carnevale V, Granata D, Klein ML, Eckenhoff RG, Dailey WP, Covarrubias M, Tang P, Xu Y.

J Gen Physiol. 2018 Sep 3;150(9):1317-1331. doi: 10.1085/jgp.201811993. Epub 2018 Jul 17.


Mechanically Strong Polymer Sheets from Aligned Ultrahigh-Molecular-Weight Polyethylene Nanocomposites.

Zhang Z, Mogurampelly S, Percec S, Hu Y, Fiorin G, Klein ML, Ren S.

J Phys Chem Lett. 2018 May 17;9(10):2652-2658. doi: 10.1021/acs.jpclett.8b00790. Epub 2018 May 7.


Bioactivity-Guided Isolation of Potential Antidiabetic and Antihyperlipidemic Compounds from Trigonella stellata.

Shams Eldin SM, Radwan MM, Wanas AS, Habib AM, Kassem FF, Hammoda HM, Khan SI, Klein ML, Elokely KM, ElSohly MA.

J Nat Prod. 2018 May 25;81(5):1154-1161. doi: 10.1021/acs.jnatprod.7b00707. Epub 2018 Apr 20.


Light-induced dilation in nanosheets of charge-transfer complexes.

Zhang Z, Remsing RC, Chakraborty H, Gao W, Yuan G, Klein ML, Ren S.

Proc Natl Acad Sci U S A. 2018 Apr 10;115(15):3776-3781. doi: 10.1073/pnas.1800234115. Epub 2018 Mar 26.


Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer.

Chen M, Zheng L, Santra B, Ko HY, DiStasio RA Jr, Klein ML, Car R, Wu X.

Nat Chem. 2018 Apr;10(4):413-419. doi: 10.1038/s41557-018-0010-2. Epub 2018 Mar 12.


Intramolecular Hydrogen Bonding Appetency for Conformational Penchants in Oxalohydrazide Fluoro Derivatives: NMR, MD, QTAIM, and NCI Studies.

Lakshmipriya A, Chaudhary M, Mogurampelly S, Klein ML, Suryaprakash N.

J Phys Chem A. 2018 Mar 15;122(10):2703-2713. doi: 10.1021/acs.jpca.8b00913. Epub 2018 Mar 6.


Ion Channel Sensing: Are Fluctuations the Crux of the Matter?

Kasimova MA, Yazici A, Yudin Y, Granata D, Klein ML, Rohacs T, Carnevale V.

J Phys Chem Lett. 2018 Mar 15;9(6):1260-1264. doi: 10.1021/acs.jpclett.7b03396. Epub 2018 Feb 27.


Exploring functional pairing between surface glycoconjugates and human galectins using programmable glycodendrimersomes.

Xiao Q, Ludwig AK, Romanò C, Buzzacchera I, Sherman SE, Vetro M, Vértesy S, Kaltner H, Reed EH, Möller M, Wilson CJ, Hammer DA, Oscarson S, Klein ML, Gabius HJ, Percec V.

Proc Natl Acad Sci U S A. 2018 Mar 13;115(11):E2509-E2518. doi: 10.1073/pnas.1720055115. Epub 2018 Jan 30.


Genome-wide analysis of disease progression in age-related macular degeneration.

Yan Q, Ding Y, Liu Y, Sun T, Fritsche LG, Clemons T, Ratnapriya R, Klein ML, Cook RJ, Liu Y, Fan R, Wei L, Abecasis GR, Swaroop A, Chew EY; AREDS2 Research Group, Weeks DE, Chen W.

Hum Mol Genet. 2018 Mar 1;27(5):929-940. doi: 10.1093/hmg/ddy002.


Bioactive products from singlet oxygen photooxygenation of cannabinoids.

Galal Osman A, Elokely KM, Yadav VK, Carvalho P, Radwan M, Slade D, Gul W, Khan S, Dale OR, Husni AS, Klein ML, Cutler SJ, Ross SA, ElSohly MA.

Eur J Med Chem. 2018 Jan 1;143:983-996. doi: 10.1016/j.ejmech.2017.11.043. Epub 2017 Nov 21.


Chemical physics of water.

Debenedetti PG, Klein ML.

Proc Natl Acad Sci U S A. 2017 Dec 19;114(51):13325-13326. doi: 10.1073/pnas.1719350115. Epub 2017 Dec 11. No abstract available.


Author Correction: Tunable two-dimensional interfacial coupling in molecular heterostructures.

Xu B, Chakraborty H, Yadav VK, Zhang Z, Klein ML, Ren S.

Nat Commun. 2017 Nov 17;8(1):1699. doi: 10.1038/s41467-017-01767-y.


Ab initio theory and modeling of water.

Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X.

Proc Natl Acad Sci U S A. 2017 Oct 10;114(41):10846-10851. doi: 10.1073/pnas.1712499114. Epub 2017 Sep 25.


Reaction of a Programmable Glycan Presentation of Glycodendrimersomes and Cells with Engineered Human Lectins To Show the Sugar Functionality of the Cell Surface.

Kopitz J, Xiao Q, Ludwig AK, Romero A, Michalak M, Sherman SE, Zhou X, Dazen C, Vértesy S, Kaltner H, Klein ML, Gabius HJ, Percec V.

Angew Chem Int Ed Engl. 2017 Nov 13;56(46):14677-14681. doi: 10.1002/anie.201708237. Epub 2017 Oct 10.


Tunable two-dimensional interfacial coupling in molecular heterostructures.

Xu B, Chakraborty H, Yadav VK, Zhang Z, Klein ML, Ren S.

Nat Commun. 2017 Aug 22;8(1):312. doi: 10.1038/s41467-017-00390-1. Erratum in: Nat Commun. 2017 Nov 17;8(1):1699.


Janus dendrimersomes coassembled from fluorinated, hydrogenated, and hybrid Janus dendrimers as models for cell fusion and fission.

Xiao Q, Sherman SE, Wilner SE, Zhou X, Dazen C, Baumgart T, Reed EH, Hammer DA, Shinoda W, Klein ML, Percec V.

Proc Natl Acad Sci U S A. 2017 Aug 22;114(34):E7045-E7053. doi: 10.1073/pnas.1708380114. Epub 2017 Aug 7.



Skalet AH, Miller AK, Klein ML, Lauer AK, Wilson DJ.

Retina. 2017 Aug;37(8):1620-1624. doi: 10.1097/IAE.0000000000001672.


Spatial and Temporal Dynamics of Aphids (Hemiptera: Aphididae) in the Columbia Basin and Northeastern Oregon.

Klein ML, Rondon SI, Walenta DL, Zeb Q, Murphy AF.

J Econ Entomol. 2017 Aug 1;110(4):1899-1910. doi: 10.1093/jee/tox134.


Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics.

Yadav VK, Klein ML.

Phys Chem Chem Phys. 2017 May 24;19(20):12868-12875. doi: 10.1039/c7cp00690j.


Small molecule modulation of voltage gated sodium channels.

Carnevale V, Klein ML.

Curr Opin Struct Biol. 2017 Apr;43:156-162. doi: 10.1016/ Epub 2017 Mar 28. Review.


Bivariate Analysis of Age-Related Macular Degeneration Progression Using Genetic Risk Scores.

Ding Y, Liu Y, Yan Q, Fritsche LG, Cook RJ, Clemons T, Ratnapriya R, Klein ML, Abecasis GR, Swaroop A, Chew EY, Weeks DE, Chen W; AREDS2 Research Group.

Genetics. 2017 May;206(1):119-133. doi: 10.1534/genetics.116.196998. Epub 2017 Mar 24.


Self-interrupted synthesis of sterically hindered aliphatic polyamide dendrimers.

Jishkariani D, MacDermaid CM, Timsina YN, Grama S, Gillani SS, Divar M, Yadavalli SS, Moussodia RO, Leowanawat P, Berrios Camacho AM, Walter R, Goulian M, Klein ML, Percec V.

Proc Natl Acad Sci U S A. 2017 Mar 21;114(12):E2275-E2284. doi: 10.1073/pnas.1700922114. Epub 2017 Mar 7.


Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction.

Kang Q, Vernisse L, Remsing RC, Thenuwara AC, Shumlas SL, McKendry IG, Klein ML, Borguet E, Zdilla MJ, Strongin DR.

J Am Chem Soc. 2017 Feb 8;139(5):1863-1870. doi: 10.1021/jacs.6b09184. Epub 2017 Jan 30.


Why Do Membranes of Some Unhealthy Cells Adopt a Cubic Architecture?

Xiao Q, Wang Z, Williams D, Leowanawat P, Peterca M, Sherman SE, Zhang S, Hammer DA, Heiney PA, King SR, Markovitz DM, André S, Gabius HJ, Klein ML, Percec V.

ACS Cent Sci. 2016 Dec 28;2(12):943-953. doi: 10.1021/acscentsci.6b00284. Epub 2016 Dec 5.


A Free-Standing Molecular Spin-Charge Converter for Ubiquitous Magnetic-Energy Harvesting and Sensing.

Xu B, Chakraborty H, Remsing RC, Klein ML, Ren S.

Adv Mater. 2017 Feb;29(8). doi: 10.1002/adma.201605150. Epub 2016 Dec 20.


On the role of water density fluctuations in the inhibition of a proton channel.

Gianti E, Delemotte L, Klein ML, Carnevale V.

Proc Natl Acad Sci U S A. 2016 Dec 27;113(52):E8359-E8368. doi: 10.1073/pnas.1609964114. Epub 2016 Dec 12.


Complex Arrangement of Orthogonal Nanoscale Columns via a Supramolecular Orientational Memory Effect.

Peterca M, Imam MR, Hudson SD, Partridge BE, Sahoo D, Heiney PA, Klein ML, Percec V.

ACS Nano. 2016 Nov 22;10(11):10480-10488. Epub 2016 Nov 10.


Understanding the self-assembly of amino ester-based benzene-1,3,5-tricarboxamides using molecular dynamics simulations.

Bejagam KK, Remsing RC, Klein ML, Balasubramanian S.

Phys Chem Chem Phys. 2016 Dec 21;19(1):258-266. doi: 10.1039/c6cp06742e.


Fluorine-19 NMR and computational quantification of isoflurane binding to the voltage-gated sodium channel NaChBac.

Kinde MN, Bondarenko V, Granata D, Bu W, Grasty KC, Loll PJ, Carnevale V, Klein ML, Eckenhoff RG, Tang P, Xu Y.

Proc Natl Acad Sci U S A. 2016 Nov 29;113(48):13762-13767. Epub 2016 Nov 15.


Does Proton Conduction in the Voltage-Gated H+ Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?

van Keulen SC, Gianti E, Carnevale V, Klein ML, Rothlisberger U, Delemotte L.

J Phys Chem B. 2017 Apr 20;121(15):3340-3351. doi: 10.1021/acs.jpcb.6b08339. Epub 2016 Nov 18.


Isolation of Acacetin from Calea urticifolia with Inhibitory Properties against Human Monoamine Oxidase-A and -B.

Chaurasiya ND, Gogineni V, Elokely KM, León F, Núñez MJ, Klein ML, Walker LA, Cutler SJ, Tekwani BL.

J Nat Prod. 2016 Oct 28;79(10):2538-2544. Epub 2016 Oct 18.


Self-Sorting and Coassembly of Fluorinated, Hydrogenated, and Hybrid Janus Dendrimers into Dendrimersomes.

Xiao Q, Rubien JD, Wang Z, Reed EH, Hammer DA, Sahoo D, Heiney PA, Yadavalli SS, Goulian M, Wilner SE, Baumgart T, Vinogradov SA, Klein ML, Percec V.

J Am Chem Soc. 2016 Sep 28;138(38):12655-63. doi: 10.1021/jacs.6b08069. Epub 2016 Sep 14.


Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

Sun J, Remsing RC, Zhang Y, Sun Z, Ruzsinszky A, Peng H, Yang Z, Paul A, Waghmare U, Wu X, Klein ML, Perdew JP.

Nat Chem. 2016 Sep;8(9):831-6. doi: 10.1038/nchem.2535. Epub 2016 Jun 13.


Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation.

Thenuwara AC, Cerkez EB, Shumlas SL, Attanayake NH, McKendry IG, Frazer L, Borguet E, Kang Q, Remsing RC, Klein ML, Zdilla MJ, Strongin DR.

Angew Chem Int Ed Engl. 2016 Aug 22;55(35):10381-5. doi: 10.1002/anie.201601935. Epub 2016 May 6.


Bioactive cell-like hybrids coassembled from (glyco)dendrimersomes with bacterial membranes.

Xiao Q, Yadavalli SS, Zhang S, Sherman SE, Fiorin E, da Silva L, Wilson DA, Hammer DA, André S, Gabius HJ, Klein ML, Goulian M, Percec V.

Proc Natl Acad Sci U S A. 2016 Mar 1;113(9):E1134-41. doi: 10.1073/pnas.1525589113. Epub 2016 Feb 16.


Onion-like glycodendrimersomes from sequence-defined Janus glycodendrimers and influence of architecture on reactivity to a lectin.

Xiao Q, Zhang S, Wang Z, Sherman SE, Moussodia RO, Peterca M, Muncan A, Williams DR, Hammer DA, Vértesy S, André S, Gabius HJ, Klein ML, Percec V.

Proc Natl Acad Sci U S A. 2016 Feb 2;113(5):1162-7. doi: 10.1073/pnas.1524976113. Epub 2016 Jan 19.


New Glycosides and Trypanocidal Metabolites from Vangueria edulis.

Mohamed SM, Elokely KM, Bachkeet EY, Bayoumib SA, Carnevale V, Klein ML, Cutler SJ, Ross SA.

Nat Prod Commun. 2015 Nov;10(11):1897-900.


Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes.

MacDermaid CM, Kashyap HK, DeVane RH, Shinoda W, Klauda JB, Klein ML, Fiorin G.

J Chem Phys. 2015 Dec 28;143(24):243144. doi: 10.1063/1.4937153.


Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism.

Kawamoto S, Klein ML, Shinoda W.

J Chem Phys. 2015 Dec 28;143(24):243112. doi: 10.1063/1.4933087.


Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin.

Elokely K, Velisetty P, Delemotte L, Palovcak E, Klein ML, Rohacs T, Carnevale V.

Proc Natl Acad Sci U S A. 2016 Jan 12;113(2):E137-45. doi: 10.1073/pnas.1517288113. Epub 2015 Dec 30.


A large genome-wide association study of age-related macular degeneration highlights contributions of rare and common variants.

Fritsche LG, Igl W, Bailey JN, Grassmann F, Sengupta S, Bragg-Gresham JL, Burdon KP, Hebbring SJ, Wen C, Gorski M, Kim IK, Cho D, Zack D, Souied E, Scholl HP, Bala E, Lee KE, Hunter DJ, Sardell RJ, Mitchell P, Merriam JE, Cipriani V, Hoffman JD, Schick T, Lechanteur YT, Guymer RH, Johnson MP, Jiang Y, Stanton CM, Buitendijk GH, Zhan X, Kwong AM, Boleda A, Brooks M, Gieser L, Ratnapriya R, Branham KE, Foerster JR, Heckenlively JR, Othman MI, Vote BJ, Liang HH, Souzeau E, McAllister IL, Isaacs T, Hall J, Lake S, Mackey DA, Constable IJ, Craig JE, Kitchner TE, Yang Z, Su Z, Luo H, Chen D, Ouyang H, Flagg K, Lin D, Mao G, Ferreyra H, Stark K, von Strachwitz CN, Wolf A, Brandl C, Rudolph G, Olden M, Morrison MA, Morgan DJ, Schu M, Ahn J, Silvestri G, Tsironi EE, Park KH, Farrer LA, Orlin A, Brucker A, Li M, Curcio CA, Mohand-Saïd S, Sahel JA, Audo I, Benchaboune M, Cree AJ, Rennie CA, Goverdhan SV, Grunin M, Hagbi-Levi S, Campochiaro P, Katsanis N, Holz FG, Blond F, Blanché H, Deleuze JF, Igo RP Jr, Truitt B, Peachey NS, Meuer SM, Myers CE, Moore EL, Klein R, Hauser MA, Postel EA, Courtenay MD, Schwartz SG, Kovach JL, Scott WK, Liew G, Tan AG, Gopinath B, Merriam JC, Smith RT, Khan JC, Shahid H, Moore AT, McGrath JA, Laux R, Brantley MA Jr, Agarwal A, Ersoy L, Caramoy A, Langmann T, Saksens NT, de Jong EK, Hoyng CB, Cain MS, Richardson AJ, Martin TM, Blangero J, Weeks DE, Dhillon B, van Duijn CM, Doheny KF, Romm J, Klaver CC, Hayward C, Gorin MB, Klein ML, Baird PN, den Hollander AI, Fauser S, Yates JR, Allikmets R, Wang JJ, Schaumberg DA, Klein BE, Hagstrom SA, Chowers I, Lotery AJ, Léveillard T, Zhang K, Brilliant MH, Hewitt AW, Swaroop A, Chew EY, Pericak-Vance MA, DeAngelis M, Stambolian D, Haines JL, Iyengar SK, Weber BH, Abecasis GR, Heid IM.

Nat Genet. 2016 Feb;48(2):134-43. doi: 10.1038/ng.3448. Epub 2015 Dec 21.


High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction.

Thomaston JL, Alfonso-Prieto M, Woldeyes RA, Fraser JS, Klein ML, Fiorin G, DeGrado WF.

Proc Natl Acad Sci U S A. 2015 Nov 17;112(46):14260-5. doi: 10.1073/pnas.1518493112. Epub 2015 Nov 2. Erratum in: Proc Natl Acad Sci U S A. 2016 May 3;113(18):E2548.


Frustrated Solvation Structures Can Enhance Electron Transfer Rates.

Remsing RC, McKendry IG, Strongin DR, Klein ML, Zdilla MJ.

J Phys Chem Lett. 2015 Dec 3;6(23):4804-8. doi: 10.1021/acs.jpclett.5b02277. Epub 2015 Nov 20.


Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design.

Dong H, Li W, Sun J, Li S, Klein ML.

J Phys Chem B. 2015 Nov 12;119(45):14393-401. doi: 10.1021/acs.jpcb.5b07783. Epub 2015 Oct 28.


Glycodendrimersomes from Sequence-Defined Janus Glycodendrimers Reveal High Activity and Sensor Capacity for the Agglutination by Natural Variants of Human Lectins.

Zhang S, Xiao Q, Sherman SE, Muncan A, Ramos Vicente AD, Wang Z, Hammer DA, Williams D, Chen Y, Pochan DJ, Vértesy S, André S, Klein ML, Gabius HJ, Percec V.

J Am Chem Soc. 2015 Oct 21;137(41):13334-44. doi: 10.1021/jacs.5b08844. Epub 2015 Oct 7.


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