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Items: 1 to 50 of 191

1.

Small ion effects on self-coacervation phenomena in block polyampholytes.

Danielsen SPO, McCarty J, Shea JE, Delaney KT, Fredrickson GH.

J Chem Phys. 2019 Jul 21;151(3):034904. doi: 10.1063/1.5109045.

PMID:
31325933
2.

The JPC Periodic Table.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, Gewirth A, Goodson T 3rd, Goward GR, Guo H, Hartland GV, Jungwirth P, Link S, Liu GY, Liu ZP, Mennucci B, Minton T, Mullin AS, Prezhdo O, Schneider WF, Schwartz B, Snider N, Solomon G, Weitz E, Yang X, Yethiraj A, Zaera F, Zanni M, Zhang J, Zhong H, Zwier T.

J Phys Chem Lett. 2019 Jul 18;10(14):4051-4062. doi: 10.1021/acs.jpclett.9b01057. No abstract available.

PMID:
31315403
3.

The JPC Periodic Table.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, Gewirth A, Goodson T 3rd, Goward GR, Guo H, Hartland GV, Jungwirth P, Link S, Liu GY, Liu ZP, Mennucci B, Minton T, Mullin AS, Prezhdo O, Schneider WF, Schwartz B, Snider N, Solomon G, Weitz E, Yang X, Yethiraj A, Zaera F, Zanni M, Zhang J, Zhong H, Zwier T.

J Phys Chem A. 2019 Jul 18;123(28):5837-5848. doi: 10.1021/acs.jpca.9b03461. No abstract available.

PMID:
31315402
4.

The JPC Periodic Table.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, Gewirth A, Goodson T 3rd, Goward GR, Guo H, Hartland GV, Jungwirth P, Link S, Liu GY, Liu ZP, Mennucci B, Minton T, Mullin AS, Prezhdo O, Schneider WF, Schwartz B, Snider N, Solomon G, Weitz E, Yang X, Yethiraj A, Zaera F, Zanni M, Zhang J, Zhong H, Zwier T.

J Phys Chem B. 2019 Jul 18;123(28):5973-5984. doi: 10.1021/acs.jpcb.9b03463. No abstract available.

PMID:
31315401
5.

The Classifying Autoencoder: Gaining Insight into Amyloid Assembly of Peptides and Proteins.

Tro MJ, Charest N, Taitz Z, Shea JE, Bowers MT.

J Phys Chem B. 2019 Jun 27;123(25):5256-5264. doi: 10.1021/acs.jpcb.9b03415. Epub 2019 Jun 13.

PMID:
31150250
6.

Editorial for January 2019 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2019 Jan 10;123(1):1-9. doi: 10.1021/acs.jpcb.8b11564. No abstract available.

PMID:
30986078
7.

Narrow equilibrium window for complex coacervation of tau and RNA under cellular conditions.

Lin Y, McCarty J, Rauch JN, Delaney KT, Kosik KS, Fredrickson GH, Shea JE, Han S.

Elife. 2019 Apr 5;8. pii: e42571. doi: 10.7554/eLife.42571.

8.

Molecular design of self-coacervation phenomena in block polyampholytes.

Danielsen SPO, McCarty J, Shea JE, Delaney KT, Fredrickson GH.

Proc Natl Acad Sci U S A. 2019 Apr 23;116(17):8224-8232. doi: 10.1073/pnas.1900435116. Epub 2019 Apr 4.

PMID:
30948640
9.

Publisher Correction: Protective autophagy elicited by RAF→MEK→ERK inhibition suggests a treatment strategy for RAS-driven cancers.

Kinsey CG, Camolotto SA, Boespflug AM, Guillen KP, Foth M, Truong A, Schuman SS, Shea JE, Seipp MT, Yap JT, Burrell LD, Lum DH, Whisenant JR, Gilcrease GW 3rd, Cavalieri CC, Rehbein KM, Cutler SL, Affolter KE, Welm AL, Welm BE, Scaife CL, Snyder EL, McMahon M.

Nat Med. 2019 May;25(5):861. doi: 10.1038/s41591-019-0433-3.

PMID:
30918364
10.

Complete Phase Diagram for Liquid-Liquid Phase Separation of Intrinsically Disordered Proteins.

McCarty J, Delaney KT, Danielsen SPO, Fredrickson GH, Shea JE.

J Phys Chem Lett. 2019 Apr 18;10(8):1644-1652. doi: 10.1021/acs.jpclett.9b00099. Epub 2019 Mar 27.

PMID:
30873835
11.

Protective autophagy elicited by RAF→MEK→ERK inhibition suggests a treatment strategy for RAS-driven cancers.

Kinsey CG, Camolotto SA, Boespflug AM, Guillen KP, Foth M, Truong A, Schuman SS, Shea JE, Seipp MT, Yap JT, Burrell LD, Lum DH, Whisenant JR, Gilcrease GW 3rd, Cavalieri CC, Rehbein KM, Cutler SL, Affolter KE, Welm AL, Welm BE, Scaife CL, Snyder EL, McMahon M.

Nat Med. 2019 Apr;25(4):620-627. doi: 10.1038/s41591-019-0367-9. Epub 2019 Mar 4. Erratum in: Nat Med. 2019 Mar 27;:.

PMID:
30833748
12.

Editorial for January 2019 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2019 Jan 10;123(1):1-9. doi: 10.1021/acs.jpca.8b11565. No abstract available.

PMID:
30746950
13.

Drug-delivering nerve conduit improves regeneration in a critical-sized gap.

Labroo P, Hilgart D, Davis B, Lambert C, Sant H, Gale B, Shea JE, Agarwal J.

Biotechnol Bioeng. 2019 Jan;116(1):143-154. doi: 10.1002/bit.26837. Epub 2018 Oct 27.

PMID:
30229866
14.

Effect of Surfactants on Surface-Induced Denaturation of Proteins: Evidence of an Orientation-Dependent Mechanism.

Arsiccio A, McCarty J, Pisano R, Shea JE.

J Phys Chem B. 2018 Dec 13;122(49):11390-11399. doi: 10.1021/acs.jpcb.8b07368. Epub 2018 Sep 10.

PMID:
30118226
15.

Conformational investigation of the structure-activity relationship of GdFFD and its analogues on an achatin-like neuropeptide receptor of Aplysia californica involved in the feeding circuit.

Do TD, Checco JW, Tro M, Shea JE, Bowers MT, Sweedler JV.

Phys Chem Chem Phys. 2018 Aug 29;20(34):22047-22057. doi: 10.1039/c8cp03661f.

PMID:
30112548
16.

Phospholipid Chain Interactions with Cholesterol Drive Domain Formation in Lipid Membranes.

Bennett WFD, Shea JE, Tieleman DP.

Biophys J. 2018 Jun 5;114(11):2595-2605. doi: 10.1016/j.bpj.2018.04.022.

17.

New Sections for JPC A/ B/ C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2018 Mar 15;122(10):2611. doi: 10.1021/acs.jpca.8b01720. No abstract available.

PMID:
29540063
18.

New Sections for JPC A/ B/ C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2018 Mar 15;122(10):2703. doi: 10.1021/acs.jpcb.8b01718. No abstract available.

PMID:
29540062
19.

Editorial for January 2018 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2018 Jan 11;122(1):1-7. doi: 10.1021/acs.jpcb.7b11433. No abstract available.

PMID:
29320859
20.

Editorial for January 2018 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2018 Jan 11;122(1):1-7. doi: 10.1021/acs.jpca.7b11432. No abstract available.

PMID:
29320858
21.

Trimethylamine N-oxide Counteracts Urea Denaturation by Inhibiting Protein-Urea Preferential Interaction.

Ganguly P, Boserman P, van der Vegt NFA, Shea JE.

J Am Chem Soc. 2018 Jan 10;140(1):483-492. doi: 10.1021/jacs.7b11695. Epub 2017 Dec 22.

PMID:
29214802
22.

Not Physical Chemistry (in the Eyes of the Journal of Physical Chemistry).

Shea JE.

J Phys Chem B. 2017 Nov 9;121(44):10199. doi: 10.1021/acs.jpcb.7b09460. No abstract available.

PMID:
29117683
23.

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes GD.

J Phys Chem Lett. 2017 Nov 2;8(21):5306-5308. doi: 10.1021/acs.jpclett.7b02576. No abstract available.

PMID:
29092407
24.

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes GD.

J Phys Chem B. 2017 Nov 2;121(43):9983-9985. doi: 10.1021/acs.jpcb.7b09653. No abstract available.

PMID:
29092405
25.

Not Physical Chemistry (in the Eyes of the Journal of Physical Chemistry).

Shea JE.

J Phys Chem A. 2017 Nov 2;121(43):8188. doi: 10.1021/acs.jpca.7b09596. No abstract available.

PMID:
29092404
26.

Virtual Issue in Honor of the 150th Birthday of Marie Curie: Highlighting Female Physical Chemists.

Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes GD.

J Phys Chem A. 2017 Nov 2;121(43):8185-8187. doi: 10.1021/acs.jpca.7b09654. No abstract available.

PMID:
29092403
27.

1,2,3,4,6-penta-O-galloyl-β-D-glucopyranose Binds to the N-terminal Metal Binding Region to Inhibit Amyloid β-protein Oligomer and Fibril Formation.

de Almeida NEC, Do TD, LaPointe NE, Tro M, Feinstein SC, Shea JE, Bowers MT.

Int J Mass Spectrom. 2017 Sep;420:24-34. doi: 10.1016/j.ijms.2016.09.018. Epub 2016 Sep 30.

28.

Significant Performance Enhancement of Polymer Resins by Bioinspired Dynamic Bonding.

Seo S, Lee DW, Ahn JS, Cunha K, Filippidi E, Ju SW, Shin E, Kim BS, Levine ZA, Lins RD, Israelachvili JN, Waite JH, Valentine MT, Shea JE, Ahn BK.

Adv Mater. 2017 Oct;29(39). doi: 10.1002/adma.201703026. Epub 2017 Aug 18.

29.

An adaptive bias - hybrid MD/kMC algorithm for protein folding and aggregation.

Peter EK, Shea JE.

Phys Chem Chem Phys. 2017 Jul 5;19(26):17373-17382. doi: 10.1039/c7cp03035e.

PMID:
28650060
30.

Simulating Biomolecules: Festschrift to commemorate the 60th birthday of Charles L. Brooks III.

Hirst J, Im W, Shea JE.

J Comput Chem. 2017 Jun 5;38(15):1111-1113. doi: 10.1002/jcc.24790. No abstract available.

PMID:
28437007
31.

Signature of an aggregation-prone conformation of tau.

Eschmann NA, Georgieva ER, Ganguly P, Borbat PP, Rappaport MD, Akdogan Y, Freed JH, Shea JE, Han S.

Sci Rep. 2017 Mar 17;7:44739. doi: 10.1038/srep44739.

32.

Systematic derivation of implicit solvent models for the study of polymer collapse.

Song B, Charest N, Alexander Morriss-Andrews H, Molinero V, Shea JE.

J Comput Chem. 2017 Jun 15;38(16):1353-1361. doi: 10.1002/jcc.24754. Epub 2017 Feb 25.

PMID:
28236312
33.

Editorial for January 2017 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2017 Jan 12;121(1):1-3. doi: 10.1021/acs.jpca.6b11794. No abstract available.

PMID:
28076960
34.

Editorial for January 2017 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2017 Jan 12;121(1):1-3. doi: 10.1021/acs.jpcb.6b11795. No abstract available.

PMID:
28076958
35.

Simulations of disordered proteins and systems with conformational heterogeneity.

Levine ZA, Shea JE.

Curr Opin Struct Biol. 2017 Apr;43:95-103. doi: 10.1016/j.sbi.2016.11.006. Epub 2016 Dec 15. Review.

PMID:
27988422
36.

Molecularly Smooth Self-Assembled Monolayer for High-Mobility Organic Field-Effect Transistors.

Das S, Lee BH, Linstadt RT, Cunha K, Li Y, Kaufman Y, Levine ZA, Lipshutz BH, Lins RD, Shea JE, Heeger AJ, Ahn BK.

Nano Lett. 2016 Oct 12;16(10):6709-6715. Epub 2016 Sep 29.

PMID:
27673480
37.

A canonical replica exchange molecular dynamics implementation with normal pressure in each replica.

Peter EK, Pivkin IV, Shea JE.

J Chem Phys. 2016 Jul 28;145(4):044903. doi: 10.1063/1.4958325.

PMID:
27475393
38.

Hydrophobic Association in Mixed Urea-TMAO Solutions.

Ganguly P, van der Vegt NF, Shea JE.

J Phys Chem Lett. 2016 Aug 4;7(15):3052-9. doi: 10.1021/acs.jpclett.6b01344. Epub 2016 Jul 27.

PMID:
27440555
39.

Coarse kMC-based replica exchange algorithms for the accelerated simulation of protein folding in explicit solvent.

Peter EK, Shea JE, Pivkin IV.

Phys Chem Chem Phys. 2016 May 14;18(18):13052-65. doi: 10.1039/c5cp06867c. Epub 2016 Apr 25.

PMID:
27111190
40.

11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.

Fechner U, de Graaf C, Torda AE, Güssregen S, Evers A, Matter H, Hessler G, Richmond NJ, Schmidtke P, Segler MHS, Waller MP, Pleik S, Shea JE, Levine Z, Mullen R, van den Broek K, Epple M, Kuhn H, Truszkowski A, Zielesny A, Fraaije JH, Gracia RS, Kast SM, Bulusu KC, Bender A, Yosipof A, Nahum O, Senderowitz H, Krotzky T, Schulz R, Wolber G, Bietz S, Rarey M, Zimmermann MO, Lange A, Ruff M, Heidrich J, Onlia I, Exner TE, Boeckler FM, Bermudez M, Firaha DS, Hollóczki O, Kirchner B, Tautermann CS, Volkamer A, Eid S, Turk S, Rippmann F, Fulle S, Saleh N, Saladino G, Gervasio FL, Haensele E, Banting L, Whitley DC, Oliveira Santos JS, Bureau R, Clark T, Sandmann A, Lanig H, Kibies P, Heil J, Hoffgaard F, Frach R, Engel J, Smith S, Basu D, Rauh D, Kohlbacher O, Boeckler FM, Essex JW, Bodnarchuk MS, Ross GA, Finkelmann AR, Göller AH, Schneider G, Husch T, Schütter C, Balducci A, Korth M, Ntie-Kang F, Günther S, Sippl W, Mbaze LM, Ntie-Kang F, Simoben CV, Lifongo LL, Ntie-Kang F, Judson P, Barilla J, Lokajíček MV, Pisaková H, Simr P, Kireeva N, Petrov A, Ostroumov D, Solovev VP, Pervov VS, Friedrich NO, Sommer K, Rarey M, Kirchmair J, Proschak E, Weber J, Moser D, Kalinowski L, Achenbach J, Mackey M, Cheeseright T, Renner G, Renner G, Schmidt TC, Schram J, Egelkraut-Holtus M, van Oeyen A, Kalliokoski T, Fourches D, Ibezim A, Mbah CJ, Adikwu UM, Nwodo NJ, Steudle A, Masek BB, Nagy S, Baker D, Soltanshahi F, Dorfman R, Dubrucq K, Patel H, Koch O, Mrugalla F, Kast SM, Ain QU, Fuchs JE, Owen RM, Omoto K, Torella R, Pryde DC, Glen R, Bender A, Hošek P, Spiwok V, Mervin LH, Barrett I, Firth M, Murray DC, McWilliams L, Cao Q, Engkvist O, Warszycki D, Śmieja M, Bojarski AJ, Aniceto N, Freitas A, Ghafourian T, Herrmann G, Eigner-Pitto V, Naß A, Kurczab R, Bojarski AJ, Lange A, Günther MB, Hennig S, Büttner FM, Schall C, Sievers-Engler A, Ansideri F, Koch P, Stehle T, Laufer S, Böckler FM, Zdrazil B, Montanari F, Ecker GF, Grebner C, Hogner A, Ulander J, Edman K, Guallar V, Tyrchan C, Ulander J, Tyrchan C, Klute W, Bergström F, Kramer C, Nguyen QD, Frach R, Kibies P, Strohfeldt S, Böttcher S, Pongratz T, Horinek D, Kast SM, Rupp B, Al-Yamori R, Lisurek M, Kühne R, Furtado F, van den Broek K, Wessjohann L, Mathea M, Baumann K, Mohamad-Zobir SZ, Fu X, Fan TP, Bender A, Kuhn MA, Sotriffer CA, Zoufir A, Li X, Mervin L, Berg E, Polokoff M, Ihlenfeldt WD, Ihlenfeldt WD, Pretzel J, Alhalabi Z, Fraczkiewicz R, Waldman M, Clark RD, Shaikh N, Garg P, Kos A, Himmler HJ, Sandmann A, Jardin C, Sticht H, Steinbrecher TB, Dahlgren M, Cappel D, Lin T, Wang L, Krilov G, Abel R, Friesner R, Sherman W, Pöhner IA, Panecka J, Wade RC, Bietz S, Schomburg KT, Hilbig M, Rarey M, Jäger C, Wieczorek V, Westerhoff LM, Borbulevych OY, Demuth HU, Buchholz M, Schmidt D, Rickmeyer T, Krotzky T, Kolb P, Mittal S, Sánchez-García E, Nogueira MS, Oliveira TB, da Costa FB, Schmidt TJ.

J Cheminform. 2016 Apr 26;8(Suppl 1):18. doi: 10.1186/s13321-016-0119-5. No abstract available.

41.

Surface force measurements and simulations of mussel-derived peptide adhesives on wet organic surfaces.

Levine ZA, Rapp MV, Wei W, Mullen RG, Wu C, Zerze GH, Mittal J, Waite JH, Israelachvili JN, Shea JE.

Proc Natl Acad Sci U S A. 2016 Apr 19;113(16):4332-7. doi: 10.1073/pnas.1603065113. Epub 2016 Mar 28.

42.

Aggregation of Chameleon Peptides: Implications of α-Helicity in Fibril Formation.

Kim B, Do TD, Hayden EY, Teplow DB, Bowers MT, Shea JE.

J Phys Chem B. 2016 Jul 7;120(26):5874-83. doi: 10.1021/acs.jpcb.6b00830. Epub 2016 Apr 1.

43.

Human Islet Amyloid Polypeptide N-Terminus Fragment Self-Assembly: Effect of Conserved Disulfide Bond on Aggregation Propensity.

Ilitchev AI, Giammona MJ, Do TD, Wong AG, Buratto SK, Shea JE, Raleigh DP, Bowers MT.

J Am Soc Mass Spectrom. 2016 Jun;27(6):1010-8. doi: 10.1007/s13361-016-1347-7. Epub 2016 Feb 19.

PMID:
26894887
44.

Editorial for January 2016 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem B. 2016 Jan 14;120(1):1-4. doi: 10.1021/acs.jpcb.5b10813. No abstract available.

PMID:
26765057
45.

Editorial for January 2016 for JPC A/B/C.

McCoy AB, Shea JE, Murphy CJ, Schatz GC.

J Phys Chem A. 2016 Jan 14;120(1):1-4. doi: 10.1021/acs.jpca.5b10811. No abstract available.

PMID:
26762847
46.

Amyloid β-Protein C-Terminal Fragments: Formation of Cylindrins and β-Barrels.

Do TD, LaPointe NE, Nelson R, Krotee P, Hayden EY, Ulrich B, Quan S, Feinstein SC, Teplow DB, Eisenberg D, Shea JE, Bowers MT.

J Am Chem Soc. 2016 Jan 20;138(2):549-57. doi: 10.1021/jacs.5b09536. Epub 2016 Jan 6.

47.

Analysis of the Amyloidogenic Potential of Pufferfish (Takifugu rubripes) Islet Amyloid Polypeptide Highlights the Limitations of Thioflavin-T Assays and the Difficulties in Defining Amyloidogenicity.

Wong AG, Wu C, Hannaberry E, Watson MD, Shea JE, Raleigh DP.

Biochemistry. 2016 Jan 26;55(3):510-8. doi: 10.1021/acs.biochem.5b01107. Epub 2016 Jan 13.

48.

Opposing Effects of Cucurbit[7]uril and 1,2,3,4,6-Penta-O-galloyl-β-d-glucopyranose on Amyloid β25-35 Assembly.

de Almeida NE, Do TD, Tro M, LaPointe NE, Feinstein SC, Shea JE, Bowers MT.

ACS Chem Neurosci. 2016 Feb 17;7(2):218-26. doi: 10.1021/acschemneuro.5b00280. Epub 2015 Dec 10.

49.

Easy transition path sampling methods: flexible-length aimless shooting and permutation shooting.

Mullen RG, Shea JE, Peters B.

J Chem Theory Comput. 2015 Jun 9;11(6):2421-8. doi: 10.1021/acs.jctc.5b00032.

PMID:
26575542
50.

Correction to "Mutual Exclusion of Urea and Trimethylamine N-Oxide from Amino Acids in Mixed Solvent Environment".

Ganguly P, Hajari T, Shea JE, van der Vegt NF.

J Phys Chem Lett. 2015 Dec 3;6(23):4728-9. doi: 10.1021/acs.jpclett.5b02536. Epub 2015 Nov 16. No abstract available.

PMID:
26570993

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