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World class computing and information science research at Strathclyde...

The Strathprints institutional repository is a digital archive of University of Strathclyde's Open Access research outputs. Strathprints provides access to thousands of Open Access research papers by University of Strathclyde researchers, including by researchers from the Department of Computer & Information Sciences involved in mathematically structured programming, similarity and metric search, computer security, software systems, combinatronics and digital health.

The Department also includes the iSchool Research Group, which performs leading research into socio-technical phenomena and topics such as information retrieval and information seeking behaviour.

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Number of items: 7.

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 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

Sergiievskyi, Volodymyr P. and Fedorov, Maxim V. (2012) 3DRISM multigrid algorithm for fast solvation free energy calculations. Journal of Chemical Theory and Computation, 8 (6). pp. 2062-2070. ISSN 1549-9618

Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) Combination of RISM and cheminformatics for efficient predictions of hydration free energy of polyfragment molecules : application to a set of organic pollutants. Journal of Chemical Theory and Computation, 7 (5). pp. 1450-1457. ISSN 1549-9618

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.

Jorge, Miguel and Garrido, Nuno M. and Queimada, Antonio J. and Economou, Ioannis G. and Macedo, Eugenia A. (2010) Effect of the integration method on the accuracy and computational efficiency of free energy calculations using thermodynamic integration. Journal of Chemical Theory and Computation, 6 (4). pp. 1018-1027. ISSN 1549-9618

Garrido, Nuno M. and Queimada, Antonio J. and Jorge, Miguel and Macedo, Eugenia A. and Economou, Ioannis G. (2009) 1-Octanol/water partition coefficients of n-alkanes from molecular simulations of absolute solvation free energies. Journal of Chemical Theory and Computation, 5 (9). pp. 2436-2446. ISSN 1549-9618

This list was generated on Wed Aug 23 00:26:59 2017 BST.