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Items: 1 to 50 of 100

1.

Reliable and practical computational description of molecular crystal polymorphs.

Hoja J, Ko HY, Neumann MA, Car R, DiStasio RA Jr, Tkatchenko A.

Sci Adv. 2019 Jan 11;5(1):eaau3338. doi: 10.1126/sciadv.aau3338. eCollection 2019 Jan.

2.

The importance of configurational disorder in crystal structure prediction: the case of loratadine.

Woollam GR, Neumann MA, Wagner T, Davey RJ.

Faraday Discuss. 2018 Oct 26;211(0):209-234. doi: 10.1039/c8fd00072g.

PMID:
30052254
3.

How many ritonavir cases are there still out there?

Neumann MA, van de Streek J.

Faraday Discuss. 2018 Oct 26;211(0):441-458. doi: 10.1039/c8fd00069g.

PMID:
30047976
4.

Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin.

Chan EJ, Neumann MA.

J Chem Theory Comput. 2018 Apr 10;14(4):2165-2179. doi: 10.1021/acs.jctc.7b01073. Epub 2018 Mar 28.

PMID:
29513994
5.

Laryngeal paracoccidioidomycosis presenting as solitary true vocal fold disease.

Eyer-Silva WA, Santana AC, Silva GARD, Azevedo MCVM, Barreto JLTMS, Neumann MA, Castro IJ, Basílio-de-Oliveira RP, Araujo LF, Ré NZ, Oliveira FM, Simas CJA, Sarvat MA, Ferry FRA.

IDCases. 2017 Sep 14;10:71-74. doi: 10.1016/j.idcr.2017.09.003. eCollection 2017.

6.

The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine.

Li X, Neumann MA, van de Streek J.

IUCrJ. 2017 Feb 15;4(Pt 2):175-184. doi: 10.1107/S2052252517001415. eCollection 2017 Mar 1.

7.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

8.

Vitamin D receptor signaling improves Hutchinson-Gilford progeria syndrome cellular phenotypes.

Kreienkamp R, Croke M, Neumann MA, Bedia-Diaz G, Graziano S, Dusso A, Dorsett D, Carlberg C, Gonzalo S.

Oncotarget. 2016 May 24;7(21):30018-31. doi: 10.18632/oncotarget.9065.

9.

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening.

Neumann MA, van de Streek J, Fabbiani FP, Hidber P, Grassmann O.

Nat Commun. 2015 Jul 22;6:7793. doi: 10.1038/ncomms8793.

10.

Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D).

van de Streek J, Neumann MA.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2014 Dec;70(Pt 6):1020-32. doi: 10.1107/S2052520614022902. Epub 2014 Dec 1.

11.

Lamin A Δexon9 mutation leads to telomere and chromatin defects but not genomic instability.

Das A, Grotsky DA, Neumann MA, Kreienkamp R, Gonzalez-Suarez I, Redwood AB, Kennedy BK, Stewart CL, Gonzalo S.

Nucleus. 2013 Sep-Oct;4(5):410-9. doi: 10.4161/nucl.26873. Epub 2013 Oct 23.

12.

Differences in 53BP1 and BRCA1 regulation between cycling and non-cycling cells.

Croke M, Neumann MA, Grotsky DA, Kreienkamp R, Yaddanapudi SC, Gonzalo S.

Cell Cycle. 2013 Dec 1;12(23):3629-39. doi: 10.4161/cc.26582. Epub 2013 Oct 2.

13.

BRCA1 loss activates cathepsin L-mediated degradation of 53BP1 in breast cancer cells.

Grotsky DA, Gonzalez-Suarez I, Novell A, Neumann MA, Yaddanapudi SC, Croke M, Martinez-Alonso M, Redwood AB, Ortega-Martinez S, Feng Z, Lerma E, Ramon y Cajal T, Zhang J, Matias-Guiu X, Dusso A, Gonzalo S.

J Cell Biol. 2013 Jan 21;200(2):187-202. doi: 10.1083/jcb.201204053.

14.

Empirical van der Waals corrections to solid-state density functional theory: Iodine and phosphorous containing molecular crystals.

Kendrick J, Leusen FJ, Neumann MA.

J Comput Chem. 2012 Jul 15;33(19):1615-22. doi: 10.1002/jcc.22994. Epub 2012 Apr 24.

PMID:
22528670
15.

Docosahexaenoic acid synthesis from alpha-linolenic acid is inhibited by diets high in polyunsaturated fatty acids.

Gibson RA, Neumann MA, Lien EL, Boyd KA, Tu WC.

Prostaglandins Leukot Essent Fatty Acids. 2013 Jan;88(1):139-46. doi: 10.1016/j.plefa.2012.04.003. Epub 2012 Apr 17.

PMID:
22515943
16.

Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.

Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DW, Hofmann F, Jose KV, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK.

Acta Crystallogr B. 2011 Dec;67(Pt 6):535-51. doi: 10.1107/S0108768111042868. Epub 2011 Nov 17.

17.

Progress in crystal structure prediction.

Kendrick J, Leusen FJ, Neumann MA, van de Streek J.

Chemistry. 2011 Sep 12;17(38):10736-44.

PMID:
22003515
18.

A new pathway that regulates 53BP1 stability implicates cathepsin L and vitamin D in DNA repair.

Gonzalez-Suarez I, Redwood AB, Grotsky DA, Neumann MA, Cheng EH, Stewart CL, Dusso A, Gonzalo S.

EMBO J. 2011 Jul 12;30(16):3383-96. doi: 10.1038/emboj.2011.225.

19.

Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations.

van de Streek J, Neumann MA.

Acta Crystallogr B. 2010 Oct;66(Pt 5):544-58. doi: 10.1107/S0108768110031873. Epub 2010 Sep 11.

20.

Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

Asmadi A, Neumann MA, Kendrick J, Girard P, Perrin MA, Leusen FJ.

J Phys Chem B. 2009 Dec 24;113(51):16303-13. doi: 10.1021/jp906971h.

PMID:
19950907
21.

Persistent reflux below the knee after stripping of the great saphenous vein.

van Neer P, Kessels FG, Estourgie RJ, de Haan EF, Neumann MA, Veraart JC.

J Vasc Surg. 2009 Oct;50(4):831-4. doi: 10.1016/j.jvs.2009.05.021. Epub 2009 Jul 12.

22.

Crystal structure determination of the elusive paracetamol Form III.

Perrin MA, Neumann MA, Elmaleh H, Zaske L.

Chem Commun (Camb). 2009 Jun 14;(22):3181-3. doi: 10.1039/b822882e. Epub 2009 Apr 27.

PMID:
19587906
23.

Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

Day GM, Cooper TG, Cruz-Cabeza AJ, Hejczyk KE, Ammon HL, Boerrigter SX, Tan JS, Della Valle RG, Venuti E, Jose J, Gadre SR, Desiraju GR, Thakur TS, van Eijck BP, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DW, Neumann MA, Leusen FJ, Kendrick J, Price SL, Misquitta AJ, Karamertzanis PG, Welch GW, Scheraga HA, Arnautova YA, Schmidt MU, van de Streek J, Wolf AK, Schweizer B.

Acta Crystallogr B. 2009 Apr;65(Pt 2):107-25. doi: 10.1107/S0108768109004066. Epub 2009 Mar 16.

PMID:
19299868
24.

Tailor-made force fields for crystal-structure prediction.

Neumann MA.

J Phys Chem B. 2008 Aug 14;112(32):9810-29. doi: 10.1021/jp710575h. Epub 2008 Jul 22.

PMID:
18642947
25.

Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.

Karamertzanis PG, Day GM, Welch GW, Kendrick J, Leusen FJ, Neumann MA, Price SL.

J Chem Phys. 2008 Jun 28;128(24):244708. doi: 10.1063/1.2937446.

PMID:
18601366
26.

A major advance in crystal structure prediction.

Neumann MA, Leusen FJ, Kendrick J.

Angew Chem Int Ed Engl. 2008;47(13):2427-30. doi: 10.1002/anie.200704247. No abstract available.

PMID:
18288660
27.
28.
29.

Rotation-libration and rotor-rotor coupling in 4-methylpyridine.

Neumann MA, Plazanet M, Johnson MR, Trommsdorff HP.

J Chem Phys. 2004 Jan 8;120(2):885-97.

PMID:
15267924
30.

Optimizing DHA levels in piglets by lowering the linoleic acid to alpha-linolenic acid ratio.

Blank C, Neumann MA, Makrides M, Gibson RA.

J Lipid Res. 2002 Sep;43(9):1537-43.

31.

Nutritional effect of including egg yolk in the weaning diet of breast-fed and formula-fed infants: a randomized controlled trial.

Makrides M, Hawkes JS, Neumann MA, Gibson RA.

Am J Clin Nutr. 2002 Jun;75(6):1084-92.

PMID:
12036817
32.

Microcirculatory changes in travelers to a tropical country.

Zeegelaar JE, de Feijter A, de Vries HJ, Lai A Fat RF, Neumann MA, Faber WR.

Int J Dermatol. 2002 Feb;41(2):93-5.

PMID:
11982644
34.

Transforming growth factor beta in human milk does not change in response to modest intakes of docosahexaenoic acid.

Hawkes JS, Bryan DL, Neumann MA, Makrides M, Gibson RA.

Lipids. 2001 Oct;36(10):1179-81.

PMID:
11768164
35.

Perinatal characteristics may influence the outcome of visual acuity.

Makrides M, Neumann MA, Gibson RA.

Lipids. 2001 Sep;36(9):897-900.

PMID:
11724461
36.

Biochemical effects of a diet containing foods enriched with n-3 fatty acids.

Mantzioris E, Cleland LG, Gibson RA, Neumann MA, Demasi M, James MJ.

Am J Clin Nutr. 2000 Jul;72(1):42-8.

PMID:
10871559
37.

A randomized trial of different ratios of linoleic to alpha-linolenic acid in the diet of term infants: effects on visual function and growth.

Makrides M, Neumann MA, Jeffrey B, Lien EL, Gibson RA.

Am J Clin Nutr. 2000 Jan;71(1):120-9.

PMID:
10617956
38.
39.
40.

Dietary long-chain polyunsaturated fatty acids do not influence growth of term infants: A randomized clinical trial.

Makrides M, Neumann MA, Simmer K, Gibson RA.

Pediatrics. 1999 Sep;104(3 Pt 1):468-75.

PMID:
10469771
41.

The effect of breast feeding on lymphocyte subpopulations in healthy term infants at 6 months of age.

Hawkes JS, Neumann MA, Gibson RA.

Pediatr Res. 1999 May;45(5 Pt 1):648-51.

PMID:
10231858
42.

Changing from isoflurane to desflurane toward the end of anesthesia does not accelerate recovery in humans.

Neumann MA, Weiskopf RB, Gong DH, Eger EI 2nd, Ionescu P.

Anesthesiology. 1998 Apr;88(4):914-21.

PMID:
9579499
45.

Effect of dietary n-9 eicosatrienoic acid on the fatty acid composition of plasma lipid fractions and tissue phospholipids.

Cleland LG, Neumann MA, Gibson RA, Hamazaki T, Akimoto K, James MJ.

Lipids. 1996 Aug;31(8):829-37.

PMID:
8869885
46.

Effect of maternal docosahexaenoic acid (DHA) supplementation on breast milk composition.

Makrides M, Neumann MA, Gibson RA.

Eur J Clin Nutr. 1996 Jun;50(6):352-7.

PMID:
8793415
47.

Dietary (n-9) eicosatrienoic acid from a cultured fungus inhibits leukotriene B4 synthesis in rats and the effect is modified by dietary linoleic acid.

Cleland LG, Gibson RA, Neumann MA, Hamazaki T, Akimoto K, James MJ.

J Nutr. 1996 Jun;126(6):1534-40.

PMID:
8648425
48.

Effect of dietary docosahexaenoic acid on brain composition and neural function in term infants.

Gibson RA, Neumann MA, Makrides M.

Lipids. 1996 Mar;31 Suppl:S177-81. Review.

PMID:
8729115
49.

Is dietary docosahexaenoic acid essential for term infants?

Makrides M, Neumann MA, Gibson RA.

Lipids. 1996 Jan;31(1):115-9.

PMID:
8649228
50.

Differences in fatty acid composition of immature and mature articular cartilage in humans and sheep.

Cleland KA, James MJ, Neumann MA, Gibson RA, Cleland LG.

Lipids. 1995 Oct;30(10):949-53.

PMID:
8538383

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