Classical Electrostatics for Biomolecular Simulations
Cisneros, G. Andrés, Karttunen, Mikko, Ren, Pengyu, Sagui, Celeste
Published in Chemical reviews (08.01.2014)
Published in Chemical reviews (08.01.2014)
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Journal Article
Mechanistic Elucidation of Zirconium-Catalyzed Direct Amidation
Lundberg, Helena, Tinnis, Fredrik, Zhang, Jiji, Algarra, Andrés G, Himo, Fahmi, Adolfsson, Hans
Published in Journal of the American Chemical Society (15.02.2017)
Published in Journal of the American Chemical Society (15.02.2017)
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Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity
Chatterjee, Shubham, Nochebuena, Jorge, Cisneros, G. Andrés
Published in Journal of the American Chemical Society (15.05.2024)
Published in Journal of the American Chemical Society (15.05.2024)
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Synthesis, Electronic Structure, and Magnetism of [Ni(6-Mes)2]+: A Two-Coordinate Nickel(I) Complex Stabilized by Bulky N‑Heterocyclic Carbenes
Poulten, Rebecca C, Page, Michael J, Algarra, Andrés G, Le Roy, Jennifer J, López, Isidoro, Carter, Emma, Llobet, Antoni, Macgregor, Stuart A, Mahon, Mary F, Murphy, Damien M, Murugesu, Muralee, Whittlesey, Michael K
Published in Journal of the American Chemical Society (18.09.2013)
Published in Journal of the American Chemical Society (18.09.2013)
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields
Lagardère, Louis, Jolly, Luc-Henri, Lipparini, Filippo, Aviat, Félix, Stamm, Benjamin, Jing, Zhifeng F, Harger, Matthew, Torabifard, Hedieh, Cisneros, G Andrés, Schnieders, Michael J, Gresh, Nohad, Maday, Yvon, Ren, Pengyu Y, Ponder, Jay W, Piquemal, Jean-Philip
Published in Chemical science (Cambridge) (2018)
Published in Chemical science (Cambridge) (2018)
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Relative cooperativity in neutral and charged molecular clusters using QM/MM calculations
Nochebuena, Jorge, Liu, Shubin, Cisneros, G Andrés
Published in The Journal of chemical physics (07.04.2024)
Published in The Journal of chemical physics (07.04.2024)
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Journal Article
Leveraging QM/MM and Molecular Dynamics Simulations to Decipher the Reaction Mechanism of the Cas9 HNH Domain to Investigate Off-Target Effects
Maghsoud, Yazdan, Jayasinghe-Arachchige, Vindi M., Kumari, Pratibha, Cisneros, G. Andrés, Liu, Jin
Published in Journal of chemical information and modeling (13.11.2023)
Published in Journal of chemical information and modeling (13.11.2023)
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Journal Article
Development of Imidazolium-Based Parameters for AMOEBA-IL
Vázquez-Cervantes, José Enrique, Cisneros, G. Andrés
Published in The journal of physical chemistry. B (22.06.2023)
Published in The journal of physical chemistry. B (22.06.2023)
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Journal Article
Structural and electronic analysis of the octarepeat region of prion protein with four Cu2+ by polarizable MD and QM/MM simulations
Nochebuena, Jorge, Quintanar, Liliana, Vela, Alberto, G Andrés Cisneros
Published in Physical chemistry chemical physics : PCCP (06.10.2021)
Published in Physical chemistry chemical physics : PCCP (06.10.2021)
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