| A doubly nudged elastic band method for finding transition states SA Trygubenko, DJ Wales The Journal of chemical physics 120 (5), 2082-2094, 2004 | 492 | 2004 |
| Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution. guanine: surprising stabilization … M Hanus, F Ryjácek, M Kabelác, T Kubař, TV Bogdan, SA Trygubenko, ... Journal of the American Chemical Society 125 (25), 7678-7688, 2003 | 225 | 2003 |
| Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, in a microhydrated environment and in aqueous solution Part 1. Cytosine SA Trygubenko, TV Bogdan, M Rueda, M Orozco, FJ Luque, J Šponer, ... Physical Chemistry Chemical Physics 4 (17), 4192-4203, 2002 | 223 | 2002 |
| Finding pathways between distant local minima JM Carr, SA Trygubenko, DJ Wales The Journal of chemical physics 122 (23), 2005 | 197 | 2005 |
| Graph transformation method for calculating waiting times in Markov chains SA Trygubenko, DJ Wales The Journal of chemical physics 124 (23), 2006 | 72 | 2006 |
| Symmetrization of the AMBER and CHARMM force fields E Małolepsza, B Strodel, M Khalili, S Trygubenko, SN Fejer, DJ Wales Journal of computational chemistry 31 (7), 1402-1409, 2010 | 51 | 2010 |
| Kinetic analysis of discrete path sampling stationary point databases SA Trygubenko, DJ Wales Molecular Physics 104 (09), 1497-1507, 2006 | 48 | 2006 |
| Non-intrusive utility monitoring J Donaldson, C Shelley, CL Martin, M McCulloch, S Surrall, A Matthews, ... US Patent App. 12/728,436, 2011 | 39 | 2011 |
| Analysis of cooperativity and localization for atomic rearrangements SA Trygubenko, DJ Wales The Journal of chemical physics 121 (14), 6689-6697, 2004 | 29 | 2004 |
| Erratum: Symmetrization of the AMBER and CHARMM force fields [J. Comp. Chem. 31, 1402] E Małolepsza, B Strodel, M Khalili, S Trygubenko, S Fejer, JM Carr, ... Journal of Computational Chemistry 33 (27), 2209, 2012 | 14 | 2012 |
| Conformational analysis of the quercetin molecule TV Bogdan, SA Trygubenko, LB Pylypchuck, AL Potyahaylo, ... Scientific Notes of NaUKMA 19, 456-460, 2001 | 11 | 2001 |
| Deprotonated carboxylic group of amino acids transforms adenine into its rare prototropic tautomers. SP Samijlenko, TV Bogdan, SA Trygubenko, AL Potyahaylo, DM Hovorun Ukrains' kyi Biokhimichnyi Zhurnal (1999) 72 (6), 92-95, 2000 | 10 | 2000 |
| Utility consumption identification A Matthews, J Donaldson, S Trygubenko, A Wilson US Patent 10,114,050, 2018 | 6 | 2018 |
| Pathways and Energy Landscapes SA Trygubenko University of Cambridge, 2006 | 1 | 2006 |
| Specific interaction of the amino acid model carboxylic group with purine transforms it into its N7H rare tautomeric form: results of vacuum ab initio calculations SP Samijlenko, TV Bogdan, SA Trygubenko, DM Hovorun Biopolymers and Cell 17 (6), 540-545, 2001 | 1 | 2001 |
| A community web-based resource and repository for pathway research: pathwaydatabase.org SA Trygubenko, TV Bogdan, DJ Wales | | 2006 |
| Rotamers in CHARMM19 SA Trygubenko, DJ Wales | | 2004 |
