Research output per year
Research output per year
- 1 - 50 out of 52 results
Search results
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2022
Liquid biopsy for pancreatic cancer detection using infrared spectroscopy
Sala, A., Cameron, J. M., Jenkins, C. A., Barr, H., Christie, L., Conn, J. J. A., Evans, T. R. J., Harris, D. A., Palmer, D. S., Rinaldi, C., Theakstone, A. G. & Baker, M. J., 21 Jun 2022, In: Cancers. 14, 13, 15 p., 3048.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Downloads (Pure) -
Clinical validation of a spectroscopic liquid biopsy for earlier detection of brain cancer
Cameron, J. M., Brennan, P. M., Antoniou, G., Butler, H. J., Christie, L., Conn, J. J. A., Curran, T., Gray, E., Hegarty, M. G., Jenkinson, M. D., Orringer, D., Palmer, D. S., Sala, A. & Smith, B. R., 22 Feb 2022, In: Neuro-Oncology Advances. 4, 1, 33 p., vdac024.Research output: Contribution to journal › Article › peer-review
Open AccessFile9 Downloads (Pure) -
2021
Rapid spectroscopic liquid biopsy for the universal detection of brain tumours
Theakstone, A. G., Brennan, P. M., Jenkinson, M. D., Mills, S. J., Syed, K., Rinaldi, C., Xu, Y., Goodacre, R., Butler, H. J., Palmer, D. S., Smith, B. R. & Baker, M. J., 30 Jul 2021, In: Cancers. 13, 15, 13 p., 3851.Research output: Contribution to journal › Article › peer-review
Open AccessFile13 Downloads (Pure) -
Towards physics-based solubility computation for pharmaceuticals to rival informatics
Fowles, D. J., Palmer, D. S., Guo, R., Price, S. L. & Mitchell, J. B. O., 8 Jun 2021, In: Journal of Chemical Theory and Computation . 17, 6, p. 3700-3709 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile5 Downloads (Pure) -
Early diagnosis of brain tumours using a novel spectroscopic liquid biopsy
Brennan, P. M., Butler, H. J., Christie, L., Hegarty, M. G., Jenkinson, M. D., Keerie, C., Norrie, J., O'Brien, R., Palmer, D. S., Smith, B. R. & Baker, M. J., 5 Apr 2021, In: Brain Communications. 3, 2, 9 p., fcab056.Research output: Contribution to journal › Article › peer-review
Open AccessFile53 Downloads (Pure) -
A comparative investigation of two handheld near-IR spectrometers for direct forensic examination of fibres in-situ
Rashed, H. S., Mishra, P., Nordon, A., Palmer, D. S. & Baker, M. J., 31 Mar 2021, In: Vibrational Spectroscopy. 113, 103205.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
Early economic evaluation to guide the development of a spectroscopic liquid biopsy for the detection of brain cancer
Gray, E., Cameron, J. M., Butler, H. J., Jenkinson, M. D., Hegarty, M. G., Palmer, D. S., Brennan, P. M. & Baker, M. J., 24 Feb 2021, In: International Journal of Technology Assessment in Health Care. 37, 1, 6 p., e41.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)22 Downloads (Pure) -
2020
Interrogation of IDH1 status in gliomas by Fourier transform infrared spectroscopy
Cameron, J. M., Conn, J. J. A., Rinaldi, C., Sala, A., Brennan, P. M., Jenkinson, M. D., Caldwell, H., Cinque, G., Syed, K., Butler, H. J., Hegarty, M. G., Palmer, D. S. & Baker, M. J., 8 Dec 2020, In: Cancers. 12, 12, 22 p., 3682.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Citations (Scopus)6 Downloads (Pure) -
Rapid analysis of disease state in liquid human serum combining infrared spectroscopy and "digital drying"
Sala, A., Spalding, K. E., Ashton, K. M., Board, R., Butler, H. J., Dawson, T. P., Harris, D. A., Hughes, C. S., Jenkins, C. A., Jenkinson, M. D., Palmer, D. S., Smith, B. R., Thornton, C. A. & Baker, M. J., 1 Sep 2020, In: Journal of Biophotonics. 13, 9, 10 p., e202000118.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Citations (Scopus)10 Downloads (Pure) -
Stratifying brain tumour histological sub-types: the application of ATR-FTIR serum spectroscopy in secondary care
Cameron, J. M., Rinaldi, C., Butler, H. J., Hegarty, M. G., Brennan, P. M., Jenkinson, M. D., Syed, K., Ashton, K. M., Dawson, T. P., Palmer, D. S. & Baker, M. J., 27 Jun 2020, In: Cancers. 12, 7, 16 p., 1710.Research output: Contribution to journal › Article › peer-review
Open AccessFile6 Citations (Scopus)7 Downloads (Pure) -
Multi-solvent models for solvation free energy predictions using 3D-RISM hydration thermodynamic descriptors
Subramanian, V., Ratkova, E., Palmer, D. S., Engkvist, O., Fedorov, M. V. & Llinas, A., 22 Jun 2020, In: Journal of Chemical Information and Modeling . 60, 6, p. 2977-2988 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile5 Citations (Scopus)3 Downloads (Pure) -
Exploring ligand stability in protein crystal structures using binding pose metadynamics
Fusani, L., Palmer, D. S., Somers, D. O. & Wall, I. D., 23 Mar 2020, In: Journal of Chemical Information and Modeling . 60, 3, p. 1528-1539 12 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile6 Citations (Scopus)21 Downloads (Pure) -
2019
Developing infrared spectroscopic detection for stratifying brain tumour patients: glioblastoma multiforme vs. lymphoma
Cameron, J. M., Butler, H. J., Smith, B. R., Hegarty, M. G., Jenkinson, M. D., Syed, K., Brennan, P. M., Ashton, K., Dawson, T., Palmer, D. S. & Baker, M. J., 21 Nov 2019, In: Analyst. 144, 22, p. 6736-6750 15 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile10 Citations (Scopus)19 Downloads (Pure) -
Development of high-throughput ATR-FTIR technology for rapid triage of brain cancer
Butler, H. J., Brennan, P. M., Cameron, J. M., Finlayson, D., Hegarty, M. G., Jenkinson, M. D., Palmer, D. S., Smith, B. R. & Baker, M. J., 8 Oct 2019, In: Nature Communications. 10, 9 p., 4501 .Research output: Contribution to journal › Article › peer-review
Open AccessFile34 Citations (Scopus)14 Downloads (Pure) -
2018
Optimised spectral pre-processing for discrimination of biofluids via ATR-FTIR spectroscopy
Butler, H. J., Smith, B. R., Fritzsch, R., Radhakrishnan, P., Palmer, D. S. & Baker, M. J., 19 Nov 2018, (E-pub ahead of print) In: Analyst.Research output: Contribution to journal › Article › peer-review
Open AccessFile11 Citations (Scopus)14 Downloads (Pure) -
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
Sosnin, S., Misin, M., Palmer, D. S. & Fedorov, M. V., 19 Jul 2018, In: Journal of Physics: Condensed Matter. 30, 7 p., 32LT03 .Research output: Contribution to journal › Article › peer-review
Open AccessFile10 Citations (Scopus)6 Downloads (Pure) -
Health economic evaluation of a serum based blood test for brain tumour diagnosis: exploration of two clinical scenarios
Gray, E., Butler, H. J., Board, R., Brennan, P. M., Chalmers, A. J., Dawson, T., Goodden, J., Hamilton, W., Hegarty, M. G., James, A., Jenkinson, M. D., Kernick, D., Lekka, E., Livermore, L. J., Mills, S. J., O'Neill, K., Palmer, D. S., Vaqas, B. & Baker, M. J., 24 May 2018, In: BMJ Open. 8, 5, 9 p., e017593.Research output: Contribution to journal › Article › peer-review
Open AccessFile15 Citations (Scopus)28 Downloads (Pure) -
Comparative molecular field analysis using molecular integral equation theory
Ansari, S. M. & Palmer, D. S., 15 Mar 2018, (E-pub ahead of print) In: Journal of Chemical Information and Modeling . 40 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)24 Downloads (Pure) -
Optimal water networks in protein cavities with GAsol and 3D-RISM
Fusani, L., Wall, I., Palmer, D. & Cortes, A., 15 Jan 2018, (E-pub ahead of print) In: Bioinformatics. 2 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile10 Citations (Scopus)15 Downloads (Pure) -
PRFFECT: a versatile tool for spectroscopists
Smith, B. R., Baker, M. J. & Palmer, D. S., 15 Jan 2018, In: Chemometrics and Intelligent Laboratory Systems. 36 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile12 Citations (Scopus)28 Downloads (Pure) -
2017
On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins
Ansari, S. M., Sørensen, J., Schiøtt, B. & Palmer, D. S., 30 Oct 2017, (E-pub ahead of print) In: Proteins: Structure, Function, and Bioinformatics. p. 1-36 36 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile13 Downloads (Pure) -
2016
Salting-out effects by pressure-corrected 3D-RISM
Misin, M., Vainikka, P. A., Fedorov, M. V. & Palmer, D. S., 20 Oct 2016, (Accepted/In press) In: Journal of Chemical Physics.Research output: Contribution to journal › Article › peer-review
Open AccessFile95 Downloads (Pure) -
Are the sublimation thermodynamics of organic molecules predictable?
McDonagh, J., Palmer, D. S., van Mourik, T. & Mitchell, J. B. O., 17 Oct 2016, (E-pub ahead of print) In: Journal of Chemical Information and Modeling . 52 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile17 Citations (Scopus)377 Downloads (Pure) -
Allosteric activation mechanism of bovine chymosin revealed by bias-exchange metadynamics and molecular dynamics simulations
Ansari, S. M., Coletta, A., Kirkeby Skeby, K., Sørensen, J., Schiøtt, B. & Palmer, D. S., 14 Sep 2016, (E-pub ahead of print) In: Journal of Physical Chemistry B. 120, 40, p. 10453-10462 10 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)43 Downloads (Pure) -
Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology
Smith, B. R., Ashton, K. M., Brodbelt, A., Dawson, T., Jenkinson, M. D., Hunt, N. T., Palmer, D. S. & Baker, M. J., 7 Jun 2016, In: Analyst. 141, p. 3668-3678 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile31 Citations (Scopus)124 Downloads (Pure) -
Predicting solvation free energies using parameter-free solvent models
Misin, M., Palmer, D. S. & Fedorov, M. V., 6 Jun 2016, (E-pub ahead of print) In: Journal of Physical Chemistry B. 34 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile19 Citations (Scopus)121 Downloads (Pure) -
Hydration free energies of molecular ions from theory and simulation
Misin, M., Fedorov, M. V. & Palmer, D. S., 11 Feb 2016, In: Journal of Physical Chemistry B. 120, 5, p. 975-983 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile49 Citations (Scopus)96 Downloads (Pure) -
2015
Fast and general method to predict the physicochemical properties of druglike molecules using the integral equation theory of molecular liquids
Palmer, D. S., Misin, M., Fedorov, M. V. & Llinas, A., 8 Sep 2015, In: Molecular Pharmaceutics. 12, 9, p. 3420–3432 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile18 Citations (Scopus)182 Downloads (Pure) -
Accurate hydration free energies at a wide range of temperatures from 3D-RISM
Misin, M., Fedorov, M. V. & Palmer, D. S., 7 Mar 2015, In: Journal of Chemical Physics. 142, 9, 6 p., 091105.Research output: Contribution to journal › Article › peer-review
Open AccessFile49 Citations (Scopus)217 Downloads (Pure) -
2014
Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?
Palmer, D. S. & Mitchell, J. B. O., 4 Aug 2014, In: Molecular Pharmaceutics. 11, 8, p. 2962–2972 11 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile59 Citations (Scopus)90 Downloads (Pure) -
Structural interrogation of phosphoproteome identified by mass spectrometry reveals allowed and disallowed regions of phosphoconformation
Somavarapu, A. K., Balakrishnan, S., Gautam, A. K. S., Palmer, D. & Venkatraman, P., 2014, In: BMC Structural Biology. 14, 9, 25 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile7 Citations (Scopus)214 Downloads (Pure) -
2013
Solvent binding analysis and computational alanine scanning of the bovine chymosin-bovine κ-casein complex using molecular integral equation theory
Palmer, D., Sørensen, J. G. J. G., Schiøtt, B. B. & Fedorov, M. V. M. V., 10 Dec 2013, In: Journal of Chemical Theory and Computation . 9, 12, p. 5706-5717 12 p.Research output: Contribution to journal › Article › peer-review
10 Citations (Scopus) -
Hot-spot mapping of the interactions between chymosin and bovine κ-casein
Sørensen, J., Palmer, D. & Schiøtt, B., 8 Jul 2013, In: Journal of Agricultural and Food Chemistry. 61, 33, p. 7949-7959 11 p.Research output: Contribution to journal › Article › peer-review
9 Citations (Scopus) -
2012
First principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules
Palmer, D., McDonagh, J. L., Mitchell, J. B. O., van Mourik, T. & Fedorov, M., 11 Sep 2012, In: Journal of Chemical Theory and Computation . 8, 9, p. 3322–3337 16 p.Research output: Contribution to journal › Article › peer-review
61 Citations (Scopus) -
2011
Predicting large-scale conformational changes in proteins using energy-weighted normal modes
Palmer, D. S. & Jensen, F., 1 Oct 2011, In: Proteins: Structure, Function, and Bioinformatics. 79, 10, p. 2778-2793 16 p.Research output: Contribution to journal › Article › peer-review
6 Citations (Scopus) -
Efficient predictions of physchem properties of biomolecules in aqueous solutions using the Reference Interaction Site Model
Fedorov, M. V., Frolov, A. I., Ratkova, E. L., Palmer, D. S. & Sergiievskyi, V. P., 28 Aug 2011, In: Abstracts of papers - American Chemical Society. 242Research output: Contribution to journal › Article › peer-review
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In silico screening of bioactive and biomimetic solutes using Integral Equation Theory
Palmer, D. S., Chuev, G. N., Ratkova, E. L. & Fedorov, M. V., Jun 2011, In: Current Pharmaceutical Design. 17, 17, p. 1695-1708 14 p.Research output: Contribution to journal › Article › peer-review
16 Citations (Scopus) -
Hydration thermodynamics using the reference interaction site model: speed or accuracy?
Frolov, A. I., Ratkova, E. L., Palmer, D. & Fedorov, M. V., 19 May 2011, In: Journal of Physical Chemistry B. 115, 19, p. 6011-6022 12 p.Research output: Contribution to journal › Article › peer-review
50 Citations (Scopus) -
Initial stage of cheese production: a molecular modeling study of bovine and camel chymosin complexed with peptides from the chymosin-sensitive region of kappa-casein
Sørensen, J., Palmer, D. S., Qvist, K. B. & Schiøtt, B., 1 May 2011, In: Journal of Agricultural and Food Chemistry. 59, 10, p. 5636-5647 12 p.Research output: Contribution to journal › Article › peer-review
19 Citations (Scopus) -
Predicting large-scale conformational changes in proteins using harmonic vibrational analyses
Palmer, D. S. & Jensen, F., 27 Mar 2011, In: Abstracts of papers - American Chemical Society. 241Research output: Contribution to journal › Article › peer-review
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Harmonic vibrational analysis in delocalized internal coordinates
Jensen, F. & Palmer, D. S., 2011, In: Journal of Chemical Theory and Computation . 7, 1, p. 223-230 8 p.Research output: Contribution to journal › Article › peer-review
19 Citations (Scopus) -
Toward a universal model to calculate the solvation thermodynamics of druglike molecules: the importance of new experimental databases
Palmer, D., Frolov, A. I., Ratkova, E. L. & Fedorov, M. V., 2011, In: Molecular Pharmaceutics. 8, 4, p. 1423-1429 7 p.Research output: Contribution to journal › Article › peer-review
33 Citations (Scopus) -
2010
Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction
Palmer, D., Frolov, A. I., Ratkova, E. L. & Fedorov, M. V., 15 Dec 2010, In: Journal of Physics: Condensed Matter. 22, 49, p. - 9 p., 492101.Research output: Contribution to journal › Article › peer-review
99 Citations (Scopus) -
Computational drug discovery: hydration behavior of de novo designed pharmaceuticals
Palmer, D. & Fedorov, M., Nov 2010, In: G.I.T. Laboratory Journal Europe . p. 2-4 3 p.Research output: Contribution to journal › Article
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Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model
Palmer, D., Sergiievskyi, V. P., Jensen, F. & Fedorov, M. V., 22 Jul 2010, In: Journal of Chemical Physics. 133, 4, 11 p., 044104.Research output: Contribution to journal › Article › peer-review
46 Citations (Scopus) -
Bovine chymosin: a computational study of recognition and binding of bovine kappa-casein
Palmer, D. S., Christensen, A. U., Sørensen, J., Celik, L., Qvist, K. B. & Schiøtt, B., 1 Mar 2010, In: Biochemistry. 49, 11, p. 2563-2573 11 p.Research output: Contribution to journal › Article › peer-review
23 Citations (Scopus) -
2008
Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P
Hughes, L. D., Palmer, D. S., Nigsch, F. & Mitchell, J. B., 1 Jan 2008, In: Journal of Chemical Information and Modeling . 48, 1, p. 220-232 13 p.Research output: Contribution to journal › Article › peer-review
132 Citations (Scopus) -
Predicting intrinsic aqueous solubility by a thermodynamic cycle
Palmer, D. S., Llinas, A., Morao, I., Day, G. M., Goodman, J. M., Glen, R. C. & Mitchell, J. B., 2008, In: Molecular Pharmacology. 5, 2, p. 266-279 14 p.Research output: Contribution to journal › Article › peer-review
89 Citations (Scopus) -
Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction
O'Boyle, N. M., Palmer, D. S., Nigsch, F. & Mitchell, J. BO., 2008, In: Chemistry Central Journal. 2, p. 21-21 1 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile22 Citations (Scopus)23 Downloads (Pure) -
2007
Random forest models to predict aqueous solubility
Palmer, D. S., O'Boyle, N. M., Glen, R. C. & Mitchell, J. B., 2007, In: Journal of Chemical Information and Modeling . 47, 1, p. 150-158 9 p.Research output: Contribution to journal › Article › peer-review
196 Citations (Scopus)