Publications

Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c2, Abhishek Singharoy, Angela M. Barragan, Sundarapandian Thangapandian, Emad Tajkhorshid, Klaus Schulten, Journal of the American Chemical Society, 138, 12077-12089, (2016)
Atomic detail visualization of photosynthetic membranes with GPU-accelerated ray tracing, John E. Stone, Melih Sener, Kirby L. Vandivort, Angela Barragan, Abhishek Singharoy, Ivan Teo, João V. Ribeiro, Barry Isralewitz, Bo Liu, Boon Chong Goh, James C. Phillips, Craig MacGregor-Chatwin, Matthew P. Johnson, Lena F. Kourkoutis, C. Neil Hunter, Klaus Schulten, Parallel Computing, 55, 17 - 27, (2016)
2015
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A comparative study of binding affinities for 6, 7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method, Kjellgren, Erik Rosendahl, Glue, Oliver Emil Skytte, Reinholdt, Peter, Meyer, Julie Egeskov, Kongsted, Jacob, Poongavanam, Vasanthanathan, Journal of Molecular Graphics and Modelling, 61, 44--52, Elsevier, (2015)
MBN Explorer: Dynamics of Biomolecular Systems and Self-organization, Ilia A. Solov'yov, Gennady B. Sushko, Alexey V. Verkhovtsev, Andrei V. Korol, Andrey V. Solov'yov, St. Petersburg State Polytechnic University, St. Petersburg, Russia, Polytechnic University Publishing House, (2015)
MBN Explorer: Simulations of Nanomaterials Structure and Dynamics, Ilia A. Solov'yov, Gennady B. Sushko, Alexey V. Verkhovtsev, Andrei V. Korol, Andrey V. Solov'yov, St. Petersburg State Polytechnic University, St. Petersburg, Russia, Polytechnic University Publishing House, (2015)
Quantifying electron transfer reactions in biological systems: what interactions play the major role?, Emil Sjulstok, Jogvan Magnus Haugaard Olsen, Ilia A. Solov'yov, Scientific Reports, 5, 18446, (2015)
Solvent driving force ensures fast formation of a persistent and well-separated radical pair in plant cryptochrome, Gesa Lüdemann, Ilia A. Solov'yov, Tomáš Kubař, Marcus Elstner, Journal of the American Chemical Society, 137, 1147-1156, (2015)
Identification of Ubiquinol Binding Motifs at the Qo-Site of the Cytochrome bc1 Complex, Angela M. Barragan, Antony R. Crofts, Klaus Schulten, Ilia A. Solov'yov, Journal of Physical Chemistry B, 119, 433-447, (2015)
Preparing giant unilamellar vesicles (GUVs) of complex lipid mixtures on demand: Mixing small unilamellar vesicles of compositionally heterogeneous mixtures, Tripta Bhatia, Peter Husen, Jonathan Brewer, Luis A. Bagatolli, Per L. Hansen, John H. Ipsen, Ole G. Mouritsen, Biochimica et Biophysica Acta (BBA) - Biomembranes, 1848, 3175 - 3180, (2015)