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Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Aquilante, Francesco, Autschbach, Jochen, Carlson, Rebecca K., Chibotaru, Liviu F., Delcey, Mickaël G., De Vico, Luca, Fdez. Galván, Ignacio, Ferré, Nicolas, Frutos, Luis Manuel, Gagliardi, Laura, Garavelli, Marco, Giussani, Angelo, Hoyer, Chad E., Li Manni, Giovanni, Lischka, Hans, Ma, Dongxia, Malmqvist, Per Åke, Müller, Thomas, Nenov, Artur, Olivucci, Massimo, Pedersen, Thomas Bondo, Peng, Daoling, Plasser, Felix, Pritchard, Ben, Reiher, Markus, Rivalta, Ivan, Schapiro, Igor, Segarra-Martí, Javier, Stenrup, Michael, Truhlar, Donald G., Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Vysotskiy, Victor P., Weingart, Oliver, Zapata, Felipe, Lindh, Roland
Published in Journal of computational chemistry (15.02.2016)
Published in Journal of computational chemistry (15.02.2016)
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Protons and Hydroxide Ions in Aqueous Systems
Agmon, Noam, Bakker, Huib J, Campen, R. Kramer, Henchman, Richard H, Pohl, Peter, Roke, Sylvie, Thämer, Martin, Hassanali, Ali
Published in Chemical reviews (13.07.2016)
Published in Chemical reviews (13.07.2016)
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Study of Friction between Liquid Crystals and Crystalline Surfaces by Molecular Dynamic Simulations
Zhang, Yong-Wen, Chen, Xiao-Song, Chen, Wei
Published in Communications in theoretical physics (01.10.2016)
Published in Communications in theoretical physics (01.10.2016)
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Advancements in Docking and Molecular Dynamics Simulations Towards Ligand-receptor Interactions and Structure-function Relationships
Naqvi, Ahmad Abu Turab, Mohammad, Taj, Hasan, Gulam Mustafa, Hassan, Md Imtaiyaz
Published in Current topics in medicinal chemistry (01.01.2018)
Published in Current topics in medicinal chemistry (01.01.2018)
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Mapping Neutralizing and Immunodominant Sites on the SARS-CoV-2 Spike Receptor-Binding Domain by Structure-Guided High-Resolution Serology
Piccoli, Luca, Park, Young-Jun, Tortorici, M. Alejandra, Czudnochowski, Nadine, Walls, Alexandra C., Beltramello, Martina, Silacci-Fregni, Chiara, Pinto, Dora, Rosen, Laura E., Bowen, John E., Acton, Oliver J., Jaconi, Stefano, Guarino, Barbara, Minola, Andrea, Zatta, Fabrizia, Sprugasci, Nicole, Bassi, Jessica, Peter, Alessia, De Marco, Anna, Nix, Jay C., Mele, Federico, Jovic, Sandra, Rodriguez, Blanca Fernandez, Gupta, Sneha V., Jin, Feng, Piumatti, Giovanni, Lo Presti, Giorgia, Pellanda, Alessandra Franzetti, Biggiogero, Maira, Tarkowski, Maciej, Pizzuto, Matteo S., Cameroni, Elisabetta, Havenar-Daughton, Colin, Smithey, Megan, Hong, David, Lepori, Valentino, Albanese, Emiliano, Ceschi, Alessandro, Bernasconi, Enos, Elzi, Luigia, Ferrari, Paolo, Garzoni, Christian, Riva, Agostino, Snell, Gyorgy, Sallusto, Federica, Fink, Katja, Virgin, Herbert W., Lanzavecchia, Antonio, Corti, Davide, Veesler, David
Published in Cell (12.11.2020)
Published in Cell (12.11.2020)
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Computational modelling of olfactory receptors
Odoemelam, Chiemela S., Steuber, Volker, Schmuker, Michael
Published in Biochimica et biophysica acta. General subjects (01.07.2025)
Published in Biochimica et biophysica acta. General subjects (01.07.2025)
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Biomolecular dynamics in the 21st century
Brooks, Charles L., MacKerell, Alexander D., Post, Carol B., Nilsson, Lennart
Published in Biochimica et biophysica acta. General subjects (01.02.2024)
Published in Biochimica et biophysica acta. General subjects (01.02.2024)
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Best bang for your buck: GPU nodes for GROMACS biomolecular simulations
Kutzner, Carsten, Páll, Szilárd, Fechner, Martin, Esztermann, Ansgar, de Groot, Bert L., Grubmüller, Helmut
Published in Journal of computational chemistry (05.10.2015)
Published in Journal of computational chemistry (05.10.2015)
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Composition and lipid spatial distribution of HDL particles in subjects with low and high HDL-cholesterol[S]
Yetukuri, Laxman, Söderlund, Sanni, Koivuniemi, Artturi, Seppänen-Laakso, Tuulikki, Niemelä, Perttu S., Hyvönen, Marja, Taskinen, Marja-Riitta, Vattulainen, Ilpo, Jauhiainen, Matti, Orešič, Matej
Published in Journal of lipid research (01.08.2010)
Published in Journal of lipid research (01.08.2010)
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Charge manipulation of the human insulin B chain C-terminal to shed light on the complex mechanism of insulin fibrillation
Shahsavani, Mohammad Bagher, Hoshino, Masaru, Kumar, Ashutosh, Yousefi, Reza
Published in Biochimica et biophysica acta. General subjects (01.04.2024)
Published in Biochimica et biophysica acta. General subjects (01.04.2024)
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Folding of guanine quadruplex molecules–funnel-like mechanism or kinetic partitioning? An overview from MD simulation studies
Šponer, Jiří, Bussi, Giovanni, Stadlbauer, Petr, Kührová, Petra, Banáš, Pavel, Islam, Barira, Haider, Shozeb, Neidle, Stephen, Otyepka, Michal
Published in Biochimica et biophysica acta. General subjects (01.05.2017)
Published in Biochimica et biophysica acta. General subjects (01.05.2017)
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Thermal conductivity and viscosity of nanofluids: A review of recent molecular dynamics studies
Jabbari, Fatemeh, Rajabpour, Ali, Saedodin, Seifollah
Published in Chemical engineering science (31.12.2017)
Published in Chemical engineering science (31.12.2017)
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Molecular dynamics simulations shed light into the donor substrate specificity of vertebrate poly-alpha-2,8-sialyltransferases ST8Sia IV
Teppa, Roxana Elin, Galuska, Sebastian Peter, Harduin-Lepers, Anne
Published in Biochimica et biophysica acta. General subjects (01.08.2024)
Published in Biochimica et biophysica acta. General subjects (01.08.2024)
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