Previous Pause Next

An atomic model of the human immunodeficiency virus-1 (HIV-1) capsid within a representation of the viral envelope. Image credit: Juan R. Perilla, John Stone, Ilia A. Solov'yov, Olga Svinarski, Klaus Schulten and Peijun Zhang. URL: <a href='http://www.nature.com/nature/journal/v497/n7451/index.html'>http://www.nature.com/nature/journal/v497/n7451/index.html</a>

Decrypting Cryptochrome: Revealing the Molecular Identity of the Photoactivation. Image credit: Ilia A. Solov'yov, Tatiana Domratcheva, Abdul Rehaman Moughal Shahi, and Klaus Schulten. URL: <a href='http://pubs.acs.org/doi/abs/10.1021/ja3074819'>http://pubs.acs.org/doi/abs/10.1021/ja3074819</a>

MesoBioNano Explorer — A universal program for multiscale computer simulations of complex molecular structure and dynamics. Image credit: Ilia A. Solov'yov, Alexander V. Yakubovich, Pavel V. Nikolaev, Ilya Volkovets, Andrey V. Solov'yov. URL: <a href='http://onlinelibrary.wiley.com/doi/10.1002/jcc.23086/abstract'>http://onlinelibrary.wiley.com/doi/10.1002/jcc.23086/abstract</a>

Vibrationally assisted electron transfer mechanism of olfaction: myth or reality? Image credit: Ilia A. Solov'yov, Po-Yao Chang, and Klaus Schulten. URL: <a href='http://www.ncbi.nlm.nih.gov/pubmed/22899100'>http://www.ncbi.nlm.nih.gov/pubmed/22899100</a>

How birds and other animals orient in the Earth magnetic field. Image credit: Ilia A. Solov'yov, Klaus Schulten, and Walter Greiner. Physik Journal, 9:23-28, 2010

Magnetoreception through cryptochrome may involve superoxide. Image credit: Ilia A. Solov'yov and Klaus Schulten. Biophysical Journal, 96:4804-4813, 2009.

Publications

Year

Title

Author(s)

Abstract contains

Journal(s)

Quantum Chemical Investigation of Photocatalytical Sulfoxidation of Hydrocarbons on TiO2, L. Gerhards, Thorsten Klüner, Journal of Physical Chemistry C, 125, 13313-13323, (2021)

Multidentate Interaction of Methylamine with Rutile TiO2 (110), L. Mohrhusen, L.Gerhards, D. Hirsch, Thorsten Klüner, K. Al-Shamery, Journal of Physical Chemistry C, 125, 11975-11986, (2021)

Modeling the Energy Landscape of Side Reactions in the Cytochrome bc1 Complex, Peter Husen, Ilia A. Solov'yov, Frontiers in Chemistry, 9, 643796, (2021)

Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach, F. Balzaretti, M. von Einem, L. Gerhards, W. Dononelli, T. Stauch, Thorsten Klüner, S. Köppen, ChemRxiv, (2021)

Frontiers in Multiscale Modeling of Photoreceptor Proteins, Maria-Andrea Mroginski, Suliman Adam, Gil S. Amoyal, Avishai Barnoy, Ana-Nicoleta Bondar, Veniamin A. Borin,Jonathan R. Church, Tatiana Domratcheva, Bernd Ensing, Francesca Fanelli, Nicolas Ferré, Ofer Filiba,Laura Pedraza-González, Ronald González, Cristina E. González-Espinoza, Rajiv K. Kar, Lukas Kemmler, Seung Soo Kimand Jacob Kongsted, Anna I. Krylov, Yigal Lahav, Michalis Lazaratos, Qays NasserEddin, Isabelle Navizet,Alexander Nemukhin, Massimo Olivucci, Jógvan Magnus Haugaard Olsen, Alberto Párez de Alba Ortíz, Elisa Pieri, Aditya G., Photochemistry and Photobiology, 97, 243-269, (2021)

Inhibition Mechanism of Antimalarial Drugs Targeting the Cytochrome bc1 Complex, Luise Jacobsen, Peter Husen, Ilia A. Solov'yov, Journal of Chemical Information and Modeling, 61, 1334-1345, (2021)

Theoretical Description of the Primary Proton-Coupled Electron Transfer Reaction in the Cytochrome bc1 Complex, Angela M. Barragan, Alexander V. Soudackov, Zaida Luthey-Schulten, Sharon Hammes-Schiffer, Klaus Schulten, Ilia A. Solov'yov, Journal of the American Chemical Society, 143, 715-723, (2021)

Nuclear polarization effects in cryptochrome-based magnetoreception, Siu Ying Wong, Ilia A. Solov'yov, P.J. Hore, Daniel R. Kattnig, Journal of Physical Chemistry, 154, 035102, (2021)

Introducing Pep McConst — A user-friendly peptide modeler for biophysical applications, Fabian Schuhmann, Vasili Korol, Ilia A. Solov'yov, Journal of Computational Chemistry, 42, 572-580, (2021)

Multiscale modeling with MBN Explorer and MBN Studio, Alexey V. Verkhovtsev, Ilia A. Solov'yov, Andrey V. Solov'yov, in: Tools for investigating electronic excitation: experiment and multi-scale modelling, edited by: T. Apostolova and J. Kohanoff and N. Medvedev and E. Oliva and A. Rivera, 295-323, Instituto de Fusión Nuclear "Guillermo Velarde" Universidad Politécnica de Madrid, (2021)