FCCC Faculty Publications

Manandhar A, Blass BE, Colussi DJ, Almi I, Abou-Gharbia M, Klein ML, Elokely KM. Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening. J Chem Inf Model. 2021 Feb 22;61(2) :1020-1032. PMC ID:PMC7875340.

Kostina NY, Wagner AM, Haraszti T, Rahimi K, Xiao Q, Klein ML, Percec V, Rodriguez-Emmenegger C. Unraveling topology-induced shape transformations in dendrimersomes. Soft Matter. 2021 Jan 22;17(2) :254-267.

Li S, Xia B, Javed B, Hasley WD, Melendez-Davila A, Liu M, Kerzner M, Agarwal S, Xiao Q, Torre P, Bermudez JG, Rahimi K, Kostina NY, Moller M, Rodriguez-Emmenegger C, Klein ML, Percec V, Good MC. Direct Visualization of Vesicle Disassembly and Reassembly Using Photocleavable Dendrimers Elucidates Cargo Release Mechanisms. ACS Nano. 2020 jun 23;14(6) :7398-7411.

Xiao Q, Delbianco M, Sherman SE, Reveron Perez AM, Bharate P, Pardo-Vargas A, Rodriguez-Emmenegger C, Kostina NY, Rahimi K, Soder D, Moller M, Klein ML, Seeberger PH, Percec V. Nanovesicles displaying functional linear and branched oligomannose self-assembled from sequence-defined Janus glycodendrimers. Proc Natl Acad Sci U S A. 2020 jun 2;117(22) :11931-11939. PMC ID:PMC7275670.

DelloStritto M, Xu J, Wu X, Klein ML. Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations. Phys Chem Chem Phys. 2020 May 21;22(19) :10666-10675.

Remsing RC, Klein ML. Lone Pair Rotational Dynamics in Solids. Phys Rev Lett. 2020 Feb 14;124(6) :066001.

Hall KW, Sirk TW, Percec S, Klein ML, Shinoda W. Monodisperse Polymer Melts Crystallize via Structurally Polydisperse Nanoscale Clusters: Insights from Polyethylene. Polymers (Basel). 2020 Feb 14;12(2) . PMC ID:PMC7077701.

Alkhalifa S, Jennings M, Granata D, Klein M, Wuest WM, Minbiole K, Carnevale V. Analysis of the Destabilization of Bacterial Membranes by Quaternary Ammonium Compounds: A Combined Experimental and Computational Study. Chembiochem. 2019 Dec 20 .

Chernov-Rogan T, Gianti E, Liu C, Villemure E, Cridland AP, Hu X, Ballini E, Lange W, Deisemann H, Li T, Ward SI, Hackos DH, Magnuson S, Safina B, Klein ML, Volgraf M, Carnevale V, Chen J. TRPA1 modulation by piperidine carboxamides suggests an evolutionarily conserved binding site and gating mechanism. Proc Natl Acad Sci U S A. 2019 Dec 17;116(51) :26008-26019. PMC ID:PMC6926016.

Wang R, Carnevale V, Klein ML, Borguet E. First-Principles Calculation of Water pKa Using the Newly Developed SCAN Functional. J Phys Chem Lett. 2019 Dec 13 :54-59.

Sariyer IK, Gordon J, Burdo TH, Wollebo HS, Gianti E, Donadoni M, Bellizzi A, Cicalese S, Loomis R, Robinson JA, Carnevale V, Steiner J, Ozdener MH, Miller AD, Amini S, Klein ML, Khalili K. Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine. Mol Ther. 2019 Dec 4;27(12) :2067-2079. PMC ID:PMC6904669.

Yadav VK, Chakraborty H, Klein ML, Waghmare UV, Rao CNR. Defect-enriched tunability of electronic and charge-carrier transport characteristics of 2D borocarbonitride (BCN) monolayers from ab initio calculations. Nanoscale. 2019 Nov 7;11(41) :19398-19407.

Hall KW, Sirk TW, Percec S, Klein ML, Shinoda W. Divining the shape of nascent polymer crystal nuclei. J Chem Phys. 2019 Oct 14;151(14) :144901.

Torre P, Xiao Q, Buzzacchera I, Sherman SE, Rahimi K, Kostina NY, Rodriguez-Emmenegger C, Moller M, Wilson CJ, Klein ML, Good MC, Percec V. Encapsulation of hydrophobic components in dendrimersomes and decoration of their surface with proteins and nucleic acids. Proc Natl Acad Sci U S A. 2019 Jul 30;116(31) :15378-15385. PMC ID:PMC6681758.

Remsing RC, Klein ML. Halogen Bond Structure and Dynamics from Molecular Simulations. J Phys Chem B. 2019 Jul 25;123(29) :6266-6273.

Kostina NY, Rahimi K, Xiao Q, Haraszti T, Dedisch S, Spatz JP, Schwaneberg U, Klein ML, Percec V, Moller M, Rodriguez-Emmenegger C. Membrane-Mimetic Dendrimersomes Engulf Living Bacteria via Endocytosis. Nano Lett. 2019 Jul 18;19(8) :5732-5738.

Hall KW, Percec S, Klein ML. Polymer nucleation under high-driving force, long-chain conditions: Heat release and the separation of time scales. J Chem Phys. 2019 Mar 21;150(11) :114901.

Rodriguez-Emmenegger C, Xiao Q, Kostina NY, Sherman SE, Rahimi K, Partridge BE, Li S, Sahoo D, Reveron Perez AM, Buzzacchera I, Han H, Kerzner M, Malhotra I, Moller M, Wilson CJ, Good MC, Goulian M, Baumgart T, Klein ML, Percec V. Encoding biological recognition in a bicomponent cell-membrane mimic. Proc Natl Acad Sci U S A. 2019 Mar 19;116(12) :5376-5382. PMC ID:PMC6431222.

Ludwig AK, Michalak M, Xiao Q, Gilles U, Medrano FJ, Ma H, FitzGerald FG, Hasley WD, Melendez-Davila A, Liu M, Rahimi K, Kostina NY, Rodriguez-Emmenegger C, Moller M, Lindner I, Kaltner H, Cudic M, Reusch D, Kopitz J, Romero A, Oscarson S, Klein ML, Gabius HJ, Percec V. Design-functionality relationships for adhesion/growth-regulatory galectins. Proc Natl Acad Sci U S A. 2019 Feb 19;116(8) :2837-2842. PMC ID:PMC6386680.

Buzzacchera I, Xiao Q, Han H, Rahimi K, Li S, Kostina NY, Toebes BJ, Wilner SE, Moller M, Rodriguez-Emmenegger C, Baumgart T, Wilson DA, Wilson CJ, Klein ML, Percec V. Screening Libraries of Amphiphilic Janus Dendrimers Based on Natural Phenolic Acids to Discover Monodisperse Unilamellar Dendrimersomes. Biomacromolecules. 2019 Feb 11;20(2) :712-727. PMC ID:PMC6571140.

Yadavalli SS, Xiao Q, Sherman SE, Hasley WD, Klein ML, Goulian M, Percec V. Bioactive cell-like hybrids from dendrimersomes with a human cell membrane and its components. Proc Natl Acad Sci U S A. 2019 Jan 15;116(3) :744-752. PMC ID:PMC6338876.

Chakraborty H, Mogurampelly S, Yadav VK, Waghmare UV, Klein ML. Phonons and thermal conducting properties of borocarbonitride (BCN) nanosheets. Nanoscale. 2018 Dec 21;10(47) :22148-22154.

Kasimova MA, Yazici AT, Yudin Y, Granata D, Klein ML, Rohacs T, Carnevale V. A hypothetical molecular mechanism for TRPV1 activation that invokes rotation of an S6 asparagine. J Gen Physiol. 2018 Nov 5;150(11) :1554-1566. PMC ID:PMC6219692.

Sun Z, Zheng L, Chen M, Klein ML, Paesani F, Wu X. Electron-Hole Theory of the Effect of Quantum Nuclei on the X-Ray Absorption Spectra of Liquid Water. Phys Rev Lett. 2018 Sep 28;121(13) :137401.

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. Propofol inhibits the voltage-gated sodium channel NaChBac at multiple sites. J Gen Physiol. 2018 Sep 3;150(9) :1317-1331. PMC ID:PMC6122922.

Zhang Z, Remsing RC, Chakraborty H, Gao W, Yuan G, Klein ML, Ren S. Light-induced dilation in nanosheets of charge-transfer complexes. Proc Natl Acad Sci U S A. 2018 Apr 10;115(15) :3776-3781. PMC ID:PMC5899485.

Chen M, Zheng L, Santra B, Ko HY, DiStasio RA Jr, Klein ML, Car R, Wu X. Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer. Nat Chem. 2018 Apr;10(4) :413-419.

Kasimova MA, Yazici A, Yudin Y, Granata D, Klein ML, Rohacs T, Carnevale V. Ion Channel Sensing: Are Fluctuations the Crux of the Matter?. J Phys Chem Lett. 2018 Mar 15;9(6) :1260-1264. PMC ID:PMC6310152.

Xiao Q, Ludwig AK, Romano C, Buzzacchera I, Sherman SE, Vetro M, Vertesy S, Kaltner H, Reed EH, Moller M, Wilson CJ, Hammer DA, Oscarson S, Klein ML, Gabius HJ, Percec V. Exploring functional pairing between surface glycoconjugates and human galectins using programmable glycodendrimersomes. Proc Natl Acad Sci U S A. 2018 Mar 13;115(11) :E2509-E2518. PMC ID:PMC5856548.

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. Bioactive products from singlet oxygen photooxygenation of cannabinoids. Eur J Med Chem. 2018 Jan 1;143 :983-996.

Debenedetti PG, Klein ML. Chemical physics of water. Proc Natl Acad Sci U S A. 2017 Dec 19;114(51) :13325-13326. PMC ID:PMC5754819.

Xu B, Chakraborty H, Yadav VK, Zhang Z, Klein ML, Ren S. Author Correction: Tunable two-dimensional interfacial coupling in molecular heterostructures. Nat Commun. 2017 Nov 17;8(1) :1699. PMC ID:PMC5693927.

Kopitz J, Xiao Q, Ludwig AK, Romero A, Michalak M, Sherman SE, Zhou X, Dazen C, Vertesy S, Kaltner H, Klein ML, Gabius HJ, Percec V. Reaction of a Programmable Glycan Presentation of Glycodendrimersomes and Cells with Engineered Human Lectins To Show the Sugar Functionality of the Cell Surface. Angew Chem Int Ed Engl. 2017 Nov 13;56(46) :14677-14681.

Chen M, Ko HY, Remsing RC, Calegari Andrade MF, Santra B, Sun Z, Selloni A, Car R, Klein ML, Perdew JP, Wu X. Ab initio theory and modeling of water. Proc Natl Acad Sci U S A. 2017 Oct 10;114(41) :10846-10851. PMC ID:PMC5642722.

Xiao Q, Sherman SE, Wilner SE, Zhou X, Dazen C, Baumgart T, Reed EH, Hammer DA, Shinoda W, Klein ML, Percec V. Janus dendrimersomes coassembled from fluorinated, hydrogenated, and hybrid Janus dendrimers as models for cell fusion and fission. Proc Natl Acad Sci U S A. 2017 Aug 22;114(34) :E7045-e7053. PMC ID:PMC5576825.

Xu B, Chakraborty H, Yadav VK, Zhang Z, Klein ML, Ren S. Tunable two-dimensional interfacial coupling in molecular heterostructures. Nat Commun. 2017 Aug 22;8(1) :312. PMC ID:PMC5567094.

Yadav VK, Klein ML. Probing the dynamics of N-methylacetamide in methanol via ab initio molecular dynamics. Phys Chem Chem Phys. 2017 May 24;19(20) :12868-12875.

van Keulen SC, Gianti E, Carnevale V, Klein ML, Rothlisberger U, Delemotte L. Does Proton Conduction in the Voltage-Gated H(+) Channel hHv1 Involve Grotthuss-Like Hopping via Acidic Residues?. J Phys Chem B. 2017 Apr 20;121(15) :3340-3351. PMC ID:PMC6310143.

Carnevale V, Klein ML. Small molecule modulation of voltage gated sodium channels. Curr Opin Struct Biol. 2017 Apr;43 :156-162. PMC ID:PMC5420475.

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. Self-interrupted synthesis of sterically hindered aliphatic polyamide dendrimers. Proc Natl Acad Sci U S A. 2017 Mar 21;114(12) :E2275-e2284. PMC ID:PMC5373347.

Kang Q, Vernisse L, Remsing RC, Thenuwara AC, Shumlas SL, McKendry IG, Klein ML, Borguet E, Zdilla MJ, Strongin DR. Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction. J Am Chem Soc. 2017 Feb 8;139(5) :1863-1870.

Gianti E, Delemotte L, Klein ML, Carnevale V. On the role of water density fluctuations in the inhibition of a proton channel. Proc Natl Acad Sci U S A. 2016 Dec 27;113(52) :E8359-e8368. PMC ID:PMC5206518.

Kinde MN, Bondarenko V, Granata D, Bu W, Grasty KC, Loll PJ, Carnevale V, Klein ML, Eckenhoff RG, Tang P, Xu Y. Fluorine-19 NMR and computational quantification of isoflurane binding to the voltage-gated sodium channel NaChBac. Proc Natl Acad Sci U S A. 2016 Nov 29;113(48) :13762-13767. PMC ID:PMC5137747.

Thenuwara AC, Cerkez EB, Shumlas SL, Attanayake NH, McKendry IG, Frazer L, Borguet E, Kang Q, Remsing RC, Klein ML, Zdilla MJ, Strongin DR. Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water Oxidation. Angew Chem Int Ed Engl. 2016 Aug 22;55(35) :10381-5.

Elokely K, Velisetty P, Delemotte L, Palovcak E, Klein ML, Rohacs T, Carnevale V. Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxin. Proc Natl Acad Sci U S A. 2016 Jan 12;113(2) :E137-45. PMC ID:PMC4720335.

Kawamoto S, Klein ML, Shinoda W. Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanism. J Chem Phys. 2015 Dec 28;143(24) :243112.

MacDermaid CM, Kashyap HK, DeVane RH, Shinoda W, Klauda JB, Klein ML, Fiorin G. Molecular dynamics simulations of cholesterol-rich membranes using a coarse-grained force field for cyclic alkanes. J Chem Phys. 2015 Dec 28;143(24) :243144.

Remsing RC, McKendry IG, Strongin DR, Klein ML, Zdilla MJ. Frustrated Solvation Structures Can Enhance Electron Transfer Rates. J Phys Chem Lett. 2015 Dec 3;6(23) :4804-8.

Thomaston JL, Alfonso-Prieto M, Woldeyes RA, Fraser JS, Klein ML, Fiorin G, DeGrado WF. High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transduction. Proc Natl Acad Sci U S A. 2015 Nov 17;112(46) :14260-5. PMC ID:PMC4655559.

Dong H, Li W, Sun J, Li S, Klein ML. Understanding the Boron-Nitrogen Interaction and Its Possible Implications in Drug Design. J Phys Chem B. 2015 Nov 12;119(45) :14393-401.

Zhang S, Xiao Q, Sherman SE, Muncan A, Ramos Vicente AD, Wang Z, Hammer DA, Williams D, Chen Y, Pochan DJ, Vertesy S, Andre S, Klein ML, Gabius HJ, Percec V. Glycodendrimersomes from Sequence-Defined Janus Glycodendrimers Reveal High Activity and Sensor Capacity for the Agglutination by Natural Variants of Human Lectins. J Am Chem Soc. 2015 Oct 21;137(41) :13334-44.

Gosselin-Badaroudine P, Moreau A, Delemotte L, Cens T, Collet C, Rousset M, Charnet P, Klein ML, Chahine M. Characterization of the honeybee AmNaV1 channel and tools to assess the toxicity of insecticides. Sci Rep. 2015 Jul 23;5 :12475. PMC ID:PMC4894402.

Palovcak E, Delemotte L, Klein ML, Carnevale V. Comparative sequence analysis suggests a conserved gating mechanism for TRP channels. J Gen Physiol. 2015 Jul;146(1) :37-50. PMC ID:PMC4485022.

Tarawneh A, Leon F, Pettaway S, Elokely KM, Klein ML, Lambert J, Mansoor A, Cutler SJ. Flavonoids from Perovskia atriplicifolia and Their in Vitro Displacement of the Respective Radioligands for Human Opioid and Cannabinoid Receptors. J Nat Prod. 2015 Jun 26;78(6) :1461-5.

Zhang S, Moussodia RO, Vertesy S, Andre S, Klein ML, Gabius HJ, Percec V. Unraveling functional significance of natural variations of a human galectin by glycodendrimersomes with programmable glycan surface. Proc Natl Acad Sci U S A. 2015 May 5;112(18) :5585-90. PMC ID:PMC4426414.

Paudyal S, Alfonso-Prieto M, Carnevale V, Redhu SK, Klein ML, Nicholson AW. Combined computational and experimental analysis of a complex of ribonuclease III and the regulatory macrodomain protein, YmdB. Proteins. 2015 Mar;83(3) :459-72. PMC ID:PMC4329070.

Moreau A, Gosselin-Badaroudine P, Delemotte L, Klein ML, Chahine M. Gating pore currents are defects in common with two Nav1.5 mutations in patients with mixed arrhythmias and dilated cardiomyopathy. J Gen Physiol. 2015 Feb;145(2) :93-106. PMC ID:PMC4306709.

Gianti E, Carnevale V, DeGrado WF, Klein ML, Fiorin G. Hydrogen-bonded water molecules in the M2 channel of the influenza A virus guide the binding preferences of ammonium-based inhibitors. J Phys Chem B. 2015 Jan 22;119(3) :1173-83. PMC ID:PMC4386636.

Tanaka N, Dutrow EV, Miyadera K, Delemotte L, MacDermaid CM, Reinstein SL, Crumley WR, Dixon CJ, Casal ML, Klein ML, Aguirre GD, Tanaka JC, Guziewicz KE. Canine CNGA3 Gene Mutations Provide Novel Insights into Human Achromatopsia-Associated Channelopathies and Treatment. PLoS One. 2015 ;10(9) :e0138943. PMC ID:PMC4583268.

Klein ML (59 publications)