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Leading national thinking on politics, government & public policy through Open Access research

Strathprints makes available scholarly Open Access content by researchers in the School of Government & Public Policy, based within the Faculty of Humanities & Social Sciences.

Research here is 1st in Scotland for research intensity and spans a wide range of domains. The Department of Politics demonstrates expertise in understanding parties, elections and public opinion, with additional emphases on political economy, institutions and international relations. This international angle is reflected in the European Policies Research Centre (EPRC) which conducts comparative research on public policy. Meanwhile, the Centre for Energy Policy provides independent expertise on energy, working across multidisciplinary groups to shape policy for a low carbon economy.

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Group by: Publication Date | Item type | No Grouping
Jump to: 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2008 | 2007 | 2006 | 2003
Number of items: 55.

2019

Butler, Holly J. and Brennan, Paul M. and Cameron, James M. and Finlayson, Duncan and Hegarty, Mark G. and Jenkinson, Michael D. and Palmer, David S. and Smith, Benjamin R. and Baker, Matthew J. (2019) Development of high-throughput ATR-FTIR technology for rapid triage of brain cancer. Nature Communications, 10. 4501. ISSN 2041-1723

Cameron, James M. and Butler, Holly J. and Smith, Benjamin R. and Hegarty, Mark G. and Jenkinson, Michael D. and Syed, Khaja and Brennan, Paul M. and Ashton, Katherine and Dawson, Timothy and Palmer, David S. and Baker, Matthew J. (2019) Developing infrared spectroscopic detection for stratifying brain tumour patients : glioblastoma multiforme vs. lymphoma. Analyst. ISSN 0003-2654 (In Press)

2018

Butler, Holly J. and Smith, Benjamin R. and Fritzsch, Robby and Radhakrishnan, Pretheepan and Palmer, David S. and Baker, Matthew J. (2018) Optimised spectral pre-processing for discrimination of biofluids via ATR-FTIR spectroscopy. Analyst. ISSN 0003-2654

Sosnin, Sergey and Misin, Maksim and Palmer, David S. and Fedorov, Maxim V. (2018) 3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction. Journal of Physics: Condensed Matter, 30. 32LT03. ISSN 0953-8984

Gray, Ewan and Butler, Holly J and Board, Ruth and Brennan, Paul M and Chalmers, Anthony J and Dawson, Timothy and Goodden, John and Hamilton, Willie and Hegarty, Mark G and James, Allan and Jenkinson, Michael D and Kernick, David and Lekka, Elvira and Livermore, Laurent J and Mills, Samantha J and O'Neill, Kevin and Palmer, David S and Vaqas, Babar and Baker, Matthew J (2018) Health economic evaluation of a serum based blood test for brain tumour diagnosis : exploration of two clinical scenarios. BMJ Open, 8 (5). e017593. ISSN 2044-6055

Cameron, James M. and Butler, Holly J. and Palmer, David S. and Baker, Matthew J. (2018) Biofluid spectroscopic disease diagnostics : a review on the processes and spectral impact of drying. Journal of Biophotonics, 11 (4). e201700299. ISSN 1864-063X

Ansari, Samiul M. and Palmer, David S. (2018) Comparative molecular field analysis using molecular integral equation theory. Journal of Chemical Information and Modeling. ISSN 1549-9596

Fusani, Lucia and Wall, Ian and Palmer, David and Cortes, Alvaro (2018) Optimal water networks in protein cavities with GAsol and 3D-RISM. Bioinformatics. ISSN 1367-4803

Smith, Benjamin R. and Baker, Matthew J. and Palmer, David S. (2018) PRFFECT : a versatile tool for spectroscopists. Chemometrics and intelligent laboratory systems. ISSN 0169-7439

2017

Ansari, Samiul M. and Sørensen, Jesper and Schiøtt, Birgit and Palmer, David S. (2017) On the effect of mutations in bovine or camel chymosin on the thermodynamics of binding κ-caseins. Proteins: Structure, Function, and Bioinformatics. pp. 1-36. ISSN 0887-3585

2016

Misin, Maksim and Vainikka, Petteri A. and Fedorov, Maxim V. and Palmer, David S. (2016) Salting-out effects by pressure-corrected 3D-RISM. Journal of Chemical Physics. ISSN 0021-9606 (In Press)

McDonagh, James and Palmer, David S. and van Mourik, Tanja and Mitchell, John B.O. (2016) Are the sublimation thermodynamics of organic molecules predictable? Journal of Chemical Information and Modeling. ISSN 1549-9596

Ansari, Samiul M. and Coletta, Andrea and Kirkeby Skeby, Katrine and Sørensen, Jesper and Schiøtt, Birgit and Palmer, David S. (2016) Allosteric activation mechanism of bovine chymosin revealed by bias-exchange metadynamics and molecular dynamics simulations. Journal of Physical Chemistry B, 120 (40). pp. 10453-10462. ISSN 1520-6106

Smith, Benjamin Richard and Ashton, Katherine M. and Brodbelt, Andrew and Dawson, Timothy and Jenkinson, Michael D. and Hunt, Neil T. and Palmer, David S. and Baker, Matthew J. (2016) Combining random forest and 2D correlation analysis to identify serum spectral signatures for neuro-oncology. Analyst, 141. pp. 3668-3678. ISSN 0003-2654

Misin, Maksim and Palmer, David S. and Fedorov, Maxim V. (2016) Predicting solvation free energies using parameter-free solvent models. Journal of Physical Chemistry B. ISSN 1520-6106

Palmer, D. S. and Fedorov, M.V. (2016) Molecular simulation methods to compute intrinsic aqueous solubility of crystalline drug-like molecules. In: Computational Pharmaceutical Solid State Chemistry. John Wiley & Sons Inc., Hoboken, NJ.. ISBN 9781118700747

Misin, Maksim and Fedorov, Maxim and Palmer, David (2016) Hydration free energies of molecular ions from theory and simulation. Journal of Physical Chemistry B, 120 (5). pp. 975-983. ISSN 1520-6106

2015

Palmer, David S. and Misin, Maksim and Fedorov, Maxim V. and Llinas, Antonio (2015) Fast and general method to predict the physicochemical properties of druglike molecules using the integral equation theory of molecular liquids. Molecular Pharmaceutics, 12 (9). 3420–3432. ISSN 1543-8384

Misin, Maksim and Fedorov, Maxim V. and Palmer, David S. (2015) Accurate hydration free energies at a wide range of temperatures from 3D-RISM. Journal of Chemical Physics, 142 (9). 091105. ISSN 0021-9606

Palmer, David (2015) Computational biomolecular design using the integral equation theory of molecular liquids : from drug discovery to bionanotechnology. In: Thomas Graham Symposium, 2015-03-04 - 2015-03-04, University of Strathclyde.

Ratkova, Ekaterina L. and Palmer, David S. and Fedorov, Maxim V. (2015) Solvation thermodynamics of organic molecules by the molecular integral equation theory : approaching chemical accuracy. Chemical Reviews, 115 (13). 6312–6356. ISSN 0009-2665

2014

Palmer, David and Misin, Maksim and Fedorov, Maxim (2014) Solvation thermodynamics of biomolecules from the integral equation theory of molecular liquids. In: Modelling Molecules and Materials – M3 MGMS Meeting, 2014-08-20 - 2014-08-22, University of Strathclyde. (Unpublished)

Palmer, David and Fedorov, Maxim (2014) Is there a role for the integral equation theory of molecular liquids in chemical informatics? In: 248th ACS National Meeting & Exposition, 2014-08-10 - 2014-08-14, California.

Palmer, David and Mitchell, John (2014) Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules? Molecular Pharmaceutics, 11 (8). 2962–2972. ISSN 1543-8384

Somavarapu, Arun Kumar and Balakrishnan, Satish and Gautam, Amit Kumar Singh and Palmer, David and Venkatraman, Prasanna (2014) Structural interrogation of phosphoproteome identified by mass spectrometry reveals allowed and disallowed regions of phosphoconformation. BMC Structural Biology, 14 (9).

2013

Palmer, David and Sørensen, Jesper Givskov J.G. and Schiøtt, Birgit B. and Fedorov, Maxim V. M.V. (2013) Solvent binding analysis and computational alanine scanning of the bovine chymosin-bovine κ-casein complex using molecular integral equation theory. Journal of Chemical Theory and Computation, 9 (12). pp. 5706-5717. ISSN 1549-9618

Palmer, David (2013) Protein modelling using molecular integral equation theory : applications to chymosin—κ-casein complexes. In: Tools and Strategies to Find Chemical Probes for Your Protein - The Role of Computer-Aided Drug Discovery, 2013-11-15 - 2013-11-15. (Unpublished)

Palmer, David and Fedorov, Maxim (2013) Computing intrinsic aqueous solubility of crystalline organic molecules. In: International Conference on the Properties of Water and Steam (ICPWS16), 2013-09-01 - 2013-09-05.

Sørensen, Jesper and Palmer, David and Schiøtt, Birgit (2013) Hot-spot mapping of the interactions between chymosin and bovine κ-casein. Journal of Agricultural and Food Chemistry, 61 (33). pp. 7949-7959. ISSN 0021-8561

Palmer, David (2013) Computing intrinsic aqueous solubility of crystalline organic molecules. In: Molecular Modeling and Simulation: Natural Science meets Engineering, 2013-03-11 - 2013-03-12. (Unpublished)

Palmer, David (2013) Computational biomolecular design : from drug discovery to bionanotechnology. In: SUPA Physics and Life Sciences Workshop, 2013-02-27.

2012

Palmer, David and Fedorov, Maxim (2012) Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics. In: Biomolecular Thermodynamics Conference - Institute of Physicists, 2012-11-26 - 2012-11-27. (Unpublished)

Palmer, David and McDonagh, James L and Mitchell, John B.O. and van Mourik, Tanja and Fedorov, Maxim (2012) First principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules. Journal of Chemical Theory and Computation, 8 (9). 3322–3337. ISSN 1549-9618

Palmer, David (2012) In silico screening of bioactive solutes using molecular integral equation theory. In: ScotChem: Computational Chemistry Symposium 2012, 2012-06-14 - 2012-06-14.

Palmer, David (2012) Computational biomolecular design: predicting the solvation behaviour of De Novo designed molecules. In: University of Strathclyde Research Day 2012, 2012-06-07 - 2012-06-07.

Palmer, David (2012) In silico screening of bioactive solutes using molecular integral equation theory. In: American Chemical Society Spring National Meeting 2012, 2012-03-25 - 2012-03-29.

2011

Palmer, D. S. and Jensen, F. (2011) Predicting large-scale conformational changes in proteins using energy-weighted normal modes. Proteins: Structure, Function, and Bioinformatics, 79 (10). pp. 2778-2793.

Fedorov, Maxim V. and Frolov, Andrey I. and Ratkova, Ekaterina L. and Palmer, David S. and Sergiievskyi, Volodymyr P. (2011) Efficient predictions of physchem properties of biomolecules in aqueous solutions using the Reference Interaction Site Model. Abstracts of papers - American Chemical Society, 242. ISSN 0065-7727

Palmer, David S. and Chuev, Gennady N. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) In silico screening of bioactive and biomimetic solutes using Integral Equation Theory. Current Pharmaceutical Design, 17 (17). pp. 1695-1708. ISSN 1381-6128

Frolov, Andrey I. and Ratkova, Ekaterina L. and Palmer, David and Fedorov, Maxim V. (2011) Hydration thermodynamics using the reference interaction site model : speed or accuracy? Journal of Physical Chemistry B, 115 (19). pp. 6011-6022. ISSN 1520-6106

Sørensen, J. and Palmer, D. S. and Qvist, K. B. and Schiøtt, B. (2011) 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. Journal of Agricultural and Food Chemistry, 59 (10). pp. 5636-5647.

Palmer, David and Ratkova, Ekaterina L. and Frolov, Andrey I. and Sergiievskyi, Volodymyr P. and Fedorov, Maxim V. (2011) Accurate calculation of the hydration free energies of biologically active molecules using the reference interaction site model. Abstracts of papers - American Chemical Society, 241. -. ISSN 0065-7727

Palmer, David S. and Jensen, Frank (2011) Predicting large-scale conformational changes in proteins using harmonic vibrational analyses. Abstracts of papers - American Chemical Society, 241. ISSN 0065-7727

Jensen, Frank and Palmer, David S. (2011) Harmonic vibrational analysis in delocalized internal coordinates. Journal of Chemical Theory and Computation, 7 (1). pp. 223-230.

Palmer, David and Frolov, Andrey I. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) Toward a universal model to calculate the solvation thermodynamics of druglike molecules : the importance of new experimental databases. Molecular Pharmaceutics, 8 (4). pp. 1423-1429.

2010

Palmer, David and Frolov, Andrey I. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2010) Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction. Journal of Physics: Condensed Matter, 22 (49). -. 492101. ISSN 0953-8984

Palmer, David and Fedorov, Maxim (2010) Computational drug discovery : hydration behavior of de novo designed pharmaceuticals. G.I.T. Laboratory Journal Europe. pp. 2-4.

Palmer, David and Sergiievskyi, Volodymyr P. and Jensen, Frank and Fedorov, Maxim V. (2010) Accurate calculations of the hydration free energies of druglike molecules using the reference interaction site model. Journal of Chemical Physics, 133 (4). ISSN 0021-9606

Palmer, D. S. and Christensen, A. U. and Sørensen, J. and Celik, L. and Qvist, K. B. and Schiøtt, B. (2010) Bovine chymosin: a computational study of recognition and binding of bovine kappa-casein. Biochemistry, 49 (11). pp. 2563-2573.

2008

Hughes, L. D. and Palmer, D. S. and Nigsch, F. and Mitchell, J. B. (2008) Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P. Journal of Chemical Information and Modeling, 48 (1). pp. 220-232.

Palmer, D. S. and Llinas, A. and Morao, I. and Day, G. M. and Goodman, J. M. and Glen, R. C. and Mitchell, J. B. (2008) Predicting intrinsic aqueous solubility by a thermodynamic cycle. Molecular Pharmacology, 5 (2). pp. 266-279.

O'Boyle, Noel M and Palmer, David S and Nigsch, Florian and Mitchell, John BO (2008) Simultaneous feature selection and parameter optimisation using an artificial ant colony : case study of melting point prediction. Chemistry Central Journal, 2. p. 21.

2007

Palmer, D. S. and O'Boyle, N. M. and Glen, R. C. and Mitchell, J. B. (2007) Random forest models to predict aqueous solubility. Journal of Chemical Information and Modeling, 47 (1). pp. 150-158.

2006

Cannon, E. O. and Bender, A. and Palmer, D. S. and Mitchell, J. B. (2006) Chemoinformatics-based classification of prohibited substances employed for doping in sport. Journal of Chemical Information and Modeling, 46 (6). pp. 2369-2380.

2003

Gardiner, E. J. and Hunter, C. A. and Packer, M. J. and Palmer, D. S. and Willett, P. (2003) Sequence-dependent DNA structure: a database of octamer structural parameters. Journal of Molecular Biology, 332 (5). pp. 1025-1035.

This list was generated on Sun Dec 8 04:38:44 2019 GMT.