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Items: 1 to 50 of 92

1.

Developing infrared spectroscopic detection for stratifying brain tumour patients: glioblastoma multiforme vs. lymphoma.

Cameron JM, Butler HJ, Smith BR, Hegarty MG, Jenkinson MD, Syed K, Brennan PM, Ashton K, Dawson T, Palmer DS, Baker MJ.

Analyst. 2019 Nov 4;144(22):6736-6750. doi: 10.1039/c9an01731c.

PMID:
31612875
2.

Development of high-throughput ATR-FTIR technology for rapid triage of brain cancer.

Butler HJ, Brennan PM, Cameron JM, Finlayson D, Hegarty MG, Jenkinson MD, Palmer DS, Smith BR, Baker MJ.

Nat Commun. 2019 Oct 8;10(1):4501. doi: 10.1038/s41467-019-12527-5.

3.

Mapping the drivers of within-host pathogen evolution using massive data sets.

Palmer DS, Turner I, Fidler S, Frater J, Goedhals D, Goulder P, Huang KG, Oxenius A, Phillips R, Shapiro R, Vuuren CV, McLean AR, McVean G.

Nat Commun. 2019 Jul 9;10(1):3017. doi: 10.1038/s41467-019-10724-w.

4.

Comparing Surgical Site Infection for Open and Endoscopic Component Separation.

Palmer DS, McDaniel CC, Samra NS, Griffen FD.

Am Surg. 2019 Apr 1;85(4):350-352.

PMID:
31043193
5.

Identification of common genetic risk variants for autism spectrum disorder.

Grove J, Ripke S, Als TD, Mattheisen M, Walters RK, Won H, Pallesen J, Agerbo E, Andreassen OA, Anney R, Awashti S, Belliveau R, Bettella F, Buxbaum JD, Bybjerg-Grauholm J, Bækvad-Hansen M, Cerrato F, Chambert K, Christensen JH, Churchhouse C, Dellenvall K, Demontis D, De Rubeis S, Devlin B, Djurovic S, Dumont AL, Goldstein JI, Hansen CS, Hauberg ME, Hollegaard MV, Hope S, Howrigan DP, Huang H, Hultman CM, Klei L, Maller J, Martin J, Martin AR, Moran JL, Nyegaard M, Nærland T, Palmer DS, Palotie A, Pedersen CB, Pedersen MG, dPoterba T, Poulsen JB, Pourcain BS, Qvist P, Rehnström K, Reichenberg A, Reichert J, Robinson EB, Roeder K, Roussos P, Saemundsen E, Sandin S, Satterstrom FK, Davey Smith G, Stefansson H, Steinberg S, Stevens CR, Sullivan PF, Turley P, Walters GB, Xu X; Autism Spectrum Disorder Working Group of the Psychiatric Genomics Consortium; BUPGEN; Major Depressive Disorder Working Group of the Psychiatric Genomics Consortium; 23andMe Research Team, Stefansson K, Geschwind DH, Nordentoft M, Hougaard DM, Werge T, Mors O, Mortensen PB, Neale BM, Daly MJ, Børglum AD.

Nat Genet. 2019 Mar;51(3):431-444. doi: 10.1038/s41588-019-0344-8. Epub 2019 Feb 25.

6.

Optimised spectral pre-processing for discrimination of biofluids via ATR-FTIR spectroscopy.

Butler HJ, Smith BR, Fritzsch R, Radhakrishnan P, Palmer DS, Baker MJ.

Analyst. 2018 Dec 3;143(24):6121-6134. doi: 10.1039/c8an01384e.

PMID:
30484797
7.

Discovery of the first genome-wide significant risk loci for attention deficit/hyperactivity disorder.

Demontis D, Walters RK, Martin J, Mattheisen M, Als TD, Agerbo E, Baldursson G, Belliveau R, Bybjerg-Grauholm J, Bækvad-Hansen M, Cerrato F, Chambert K, Churchhouse C, Dumont A, Eriksson N, Gandal M, Goldstein JI, Grasby KL, Grove J, Gudmundsson OO, Hansen CS, Hauberg ME, Hollegaard MV, Howrigan DP, Huang H, Maller JB, Martin AR, Martin NG, Moran J, Pallesen J, Palmer DS, Pedersen CB, Pedersen MG, Poterba T, Poulsen JB, Ripke S, Robinson EB, Satterstrom FK, Stefansson H, Stevens C, Turley P, Walters GB, Won H, Wright MJ; ADHD Working Group of the Psychiatric Genomics Consortium (PGC); Early Lifecourse & Genetic Epidemiology (EAGLE) Consortium; 23andMe Research Team, Andreassen OA, Asherson P, Burton CL, Boomsma DI, Cormand B, Dalsgaard S, Franke B, Gelernter J, Geschwind D, Hakonarson H, Haavik J, Kranzler HR, Kuntsi J, Langley K, Lesch KP, Middeldorp C, Reif A, Rohde LA, Roussos P, Schachar R, Sklar P, Sonuga-Barke EJS, Sullivan PF, Thapar A, Tung JY, Waldman ID, Medland SE, Stefansson K, Nordentoft M, Hougaard DM, Werge T, Mors O, Mortensen PB, Daly MJ, Faraone SV, Børglum AD, Neale BM.

Nat Genet. 2019 Jan;51(1):63-75. doi: 10.1038/s41588-018-0269-7. Epub 2018 Nov 26.

8.

A naturally protective epitope of limited variability as an influenza vaccine target.

Thompson CP, Lourenço J, Walters AA, Obolski U, Edmans M, Palmer DS, Kooblall K, Carnell GW, O'Connor D, Bowden TA, Pybus OG, Pollard AJ, Temperton NJ, Lambe T, Gilbert SC, Gupta S.

Nat Commun. 2018 Sep 21;9(1):3859. doi: 10.1038/s41467-018-06228-8.

9.

3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction.

Sosnin S, Misin M, Palmer DS, Fedorov MV.

J Phys Condens Matter. 2018 Aug 15;30(32):32LT03. doi: 10.1088/1361-648X/aad076. Epub 2018 Jul 2.

PMID:
29964270
10.

Health economic evaluation of a serum-based blood test for brain tumour diagnosis: exploration of two clinical scenarios.

Gray E, Butler HJ, Board R, Brennan PM, Chalmers AJ, Dawson T, Goodden J, Hamilton W, Hegarty MG, James A, Jenkinson MD, Kernick D, Lekka E, Livermore LJ, Mills SJ, O'Neill K, Palmer DS, Vaqas B, Baker MJ.

BMJ Open. 2018 May 24;8(5):e017593. doi: 10.1136/bmjopen-2017-017593.

11.

Comparative Molecular Field Analysis Using Molecular Integral Equation Theory.

Ansari SM, Palmer DS.

J Chem Inf Model. 2018 Jun 25;58(6):1253-1265. doi: 10.1021/acs.jcim.7b00600. Epub 2018 Jun 6.

PMID:
29544055
12.

Biofluid spectroscopic disease diagnostics: A review on the processes and spectral impact of drying.

Cameron JM, Butler HJ, Palmer DS, Baker MJ.

J Biophotonics. 2018 Apr;11(4):e201700299. doi: 10.1002/jbio.201700299. Epub 2018 Mar 5. Review.

13.

On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins.

Ansari SM, Sørensen J, Schiøtt B, Palmer DS.

Proteins. 2018 Jan;86(1):75-87. doi: 10.1002/prot.25410. Epub 2017 Nov 8.

14.

Salting-out effects by pressure-corrected 3D-RISM.

Misin M, Vainikka PA, Fedorov MV, Palmer DS.

J Chem Phys. 2016 Nov 21;145(19):194501.

PMID:
27875866
15.

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

McDonagh JL, Palmer DS, Mourik TV, Mitchell JB.

J Chem Inf Model. 2016 Nov 28;56(11):2162-2179. Epub 2016 Nov 2.

16.

Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations.

Ansari SM, Coletta A, Kirkeby Skeby K, Sørensen J, Schiøtt B, Palmer DS.

J Phys Chem B. 2016 Oct 13;120(40):10453-10462. Epub 2016 Sep 29.

17.

Neurologic Deficit Associated With Lateralizing Calcaneal Osteotomy for Cavovarus Foot Correction.

VanValkenburg S, Hsu RY, Palmer DS, Blankenhorn B, Den Hartog BD, DiGiovanni CW.

Foot Ankle Int. 2016 Oct;37(10):1106-1112. Epub 2016 Jun 23.

PMID:
27340259
18.

Predicting Solvation Free Energies Using Parameter-Free Solvent Models.

Misin M, Palmer DS, Fedorov MV.

J Phys Chem B. 2016 Jun 30;120(25):5724-31. doi: 10.1021/acs.jpcb.6b05352. Epub 2016 Jun 20.

19.

Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology.

Smith BR, Ashton KM, Brodbelt A, Dawson T, Jenkinson MD, Hunt NT, Palmer DS, Baker MJ.

Analyst. 2016 Jun 7;141(12):3668-78. doi: 10.1039/c5an02452h.

20.

Hydration Free Energies of Molecular Ions from Theory and Simulation.

Misin M, Fedorov MV, Palmer DS.

J Phys Chem B. 2016 Feb 11;120(5):975-83. doi: 10.1021/acs.jpcb.5b10809. Epub 2016 Jan 27.

21.

Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids.

Palmer DS, Mišin M, Fedorov MV, Llinas A.

Mol Pharm. 2015 Sep 8;12(9):3420-32. doi: 10.1021/acs.molpharmaceut.5b00441. Epub 2015 Aug 6.

22.

Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy.

Ratkova EL, Palmer DS, Fedorov MV.

Chem Rev. 2015 Jul 8;115(13):6312-56. doi: 10.1021/cr5000283. Epub 2015 Jun 15. No abstract available.

23.

Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM.

Misin M, Fedorov MV, Palmer DS.

J Chem Phys. 2015 Mar 7;142(9):091105. doi: 10.1063/1.4914315.

24.

Incidence of gammopathies in long-term plasmapheresis donors at Canadian Blood Services.

Palmer DS, Scalia V, O'Toole J, Welch C, Yi Q, Goldman M.

Transfusion. 2015 Jun;55(6):1347-54. doi: 10.1111/trf.12991. Epub 2015 Feb 3.

PMID:
25647184
25.

Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?

Palmer DS, Mitchell JB.

Mol Pharm. 2014 Aug 4;11(8):2962-72. doi: 10.1021/mp500103r. Epub 2014 Jul 9.

26.

Anti-IgA detection by particle gel immunoassay.

Palmer DS.

Blood Transfus. 2014 Jul;12(3):291-2. doi: 10.2450/2013.0301-13. Epub 2014 Jan 16. No abstract available.

27.

Structural interrogation of phosphoproteome identified by mass spectrometry reveals allowed and disallowed regions of phosphoconformation.

Somavarapu AK, Balakrishnan S, Gautam AK, Palmer DS, Venkatraman P.

BMC Struct Biol. 2014 Mar 11;14:9. doi: 10.1186/1472-6807-14-9.

28.

Solvent Binding Analysis and Computational Alanine Scanning of the Bovine Chymosin-Bovine κ-Casein Complex Using Molecular Integral Equation Theory.

Palmer DS, Sørensen J, Schiøtt B, Fedorov MV.

J Chem Theory Comput. 2013 Dec 10;9(12):5706-17. doi: 10.1021/ct400605x. Epub 2013 Nov 5.

PMID:
26592300
29.

Hot-spot mapping of the interactions between chymosin and bovine κ-casein.

Sørensen J, Palmer DS, Schiøtt B.

J Agric Food Chem. 2013 Aug 21;61(33):7949-59. doi: 10.1021/jf4021043. Epub 2013 Aug 7.

PMID:
23834716
30.

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.

Palmer DS, McDonagh JL, Mitchell JB, van Mourik T, Fedorov MV.

J Chem Theory Comput. 2012 Sep 11;8(9):3322-37. doi: 10.1021/ct300345m. Epub 2012 Aug 9.

PMID:
26605739
31.

Evaluation of particle gel immunoassays for the detection of severe immunoglobulin A deficiency and anti-human immunoglobulin A antibodies.

Palmer DS, O'Toole J, Montreuil T, Scalia V, Goldman M.

Transfusion. 2012 Aug;52(8):1792-8. doi: 10.1111/j.1537-2995.2011.03513.x. Epub 2012 Jan 9.

PMID:
22229448
32.

Predicting large-scale conformational changes in proteins using energy-weighted normal modes.

Palmer DS, Jensen F.

Proteins. 2011 Oct;79(10):2778-93. doi: 10.1002/prot.23105. Epub 2011 Aug 22.

PMID:
21905106
33.

In silico screening of bioactive and biomimetic solutes using Integral Equation Theory.

Palmer DS, Chuev GN, Ratkova EL, Fedorov MV.

Curr Pharm Des. 2011;17(17):1695-708. Review.

PMID:
21619532
34.

Toward a universal model to calculate the solvation thermodynamics of druglike molecules: the importance of new experimental databases.

Palmer DS, Frolov AI, Ratkova EL, Fedorov MV.

Mol Pharm. 2011 Aug 1;8(4):1423-9. doi: 10.1021/mp200119r. Epub 2011 Jun 9.

PMID:
21619007
35.

Hydration thermodynamics using the reference interaction site model: speed or accuracy?

Frolov AI, Ratkova EL, Palmer DS, Fedorov MV.

J Phys Chem B. 2011 May 19;115(19):6011-22. doi: 10.1021/jp111271c. Epub 2011 Apr 13.

PMID:
21488649
36.

Initial stage of cheese production: a molecular modeling study of bovine and camel chymosin complexed with peptides from the chymosin-sensitive region of κ-casein.

Sørensen J, Palmer DS, Qvist KB, Schiøtt B.

J Agric Food Chem. 2011 May 25;59(10):5636-47. doi: 10.1021/jf104898w. Epub 2011 May 3.

PMID:
21476511
37.

Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.

Palmer DS, Frolov AI, Ratkova EL, Fedorov MV.

J Phys Condens Matter. 2010 Dec 15;22(49):492101. doi: 10.1088/0953-8984/22/49/492101.

PMID:
21406779
38.

Harmonic Vibrational Analysis in Delocalized Internal Coordinates.

Jensen F, Palmer DS.

J Chem Theory Comput. 2011 Jan 11;7(1):223-30. doi: 10.1021/ct100463a. Epub 2010 Dec 3.

PMID:
26606235
39.

Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model.

Palmer DS, Sergiievskyi VP, Jensen F, Fedorov MV.

J Chem Phys. 2010 Jul 28;133(4):044104. doi: 10.1063/1.3458798.

PMID:
20687630
40.

Screening of Canadian Blood Services donors for severe immunoglobulin A deficiency.

Palmer DS, O'Toole J, Montreuil T, Scalia V, Yi QL, Goldman M, Towns D.

Transfusion. 2010 Jul;50(7):1524-31. doi: 10.1111/j.1537-2995.2010.02588.x. Epub 2010 Feb 11.

PMID:
20158683
41.

Bovine chymosin: a computational study of recognition and binding of bovine kappa-casein.

Palmer DS, Christensen AU, Sørensen J, Celik L, Qvist KB, Schiøtt B.

Biochemistry. 2010 Mar 23;49(11):2563-73. doi: 10.1021/bi902193u.

PMID:
20155951
42.

Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction.

O'Boyle NM, Palmer DS, Nigsch F, Mitchell JB.

Chem Cent J. 2008 Oct 29;2:21. doi: 10.1186/1752-153X-2-21.

43.

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

Palmer DS, Llinàs A, Morao I, Day GM, Goodman JM, Glen RC, Mitchell JB.

Mol Pharm. 2008 Mar-Apr;5(2):266-79. doi: 10.1021/mp7000878. Epub 2008 Feb 22.

PMID:
18290628
44.

Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.

Hughes LD, Palmer DS, Nigsch F, Mitchell JB.

J Chem Inf Model. 2008 Jan;48(1):220-32. doi: 10.1021/ci700307p. Epub 2008 Jan 11.

PMID:
18186622
45.

Flow cytometric determination of residual white blood cell levels in preserved samples from leukoreduced blood products.

Palmer DS, Birch P, O'Toole J, Henderson D, Scalia V.

Transfusion. 2008 Jan;48(1):118-28. Epub 2007 Sep 27.

PMID:
17900282
46.

Random forest models to predict aqueous solubility.

Palmer DS, O'Boyle NM, Glen RC, Mitchell JB.

J Chem Inf Model. 2007 Jan-Feb;47(1):150-8.

PMID:
17238260
47.

Chemoinformatics-based classification of prohibited substances employed for doping in sport.

Cannon EO, Bender A, Palmer DS, Mitchell JB.

J Chem Inf Model. 2006 Nov-Dec;46(6):2369-80.

PMID:
17125180
48.

Sequence-dependent DNA structure: a database of octamer structural parameters.

Gardiner EJ, Hunter CA, Packer MJ, Palmer DS, Willett P.

J Mol Biol. 2003 Oct 3;332(5):1025-35.

PMID:
14499606
49.

A novel, automated method of temperature cycling to produce cryoprecipitate.

Rock G, Berger R, Lange J, Tokessy M, Palmer DS, Giulivi A.

Transfusion. 2001 Feb;41(2):232-5.

PMID:
11239228
50.

Influences on parent perceptions of inclusive practices for their children with mental retardation.

Palmer DS, Borthwick-Duffy SA, Widaman K, Best SJ.

Am J Ment Retard. 1998 Nov;103(3):272-87.

PMID:
9833658

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