| Amber 2021 DA Case, HM Aktulga, K Belfon, I Ben-Shalom, SR Brozell, DS Cerutti, ... University of California, San Francisco, 2021 | 690 | 2021 |
| Anisotropic, polarizable molecular mechanics studies of inter-and intramolecular interactions and ligand− macromolecule complexes. A bottom-up strategy N Gresh, GA Cisneros, TA Darden, JP Piquemal Journal of chemical theory and computation 3 (6), 1960-1986, 2007 | 389 | 2007 |
| Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Cisneros G.A, Wikfeldt K.T., Ojamae L., Lu J., Xu Y., Torabifard H., Bartok ... Chem. Rev. 116, 7501, 2016 | 347 | 2016 |
| Classical electrostatics for biomolecular simulations GA Cisneros, M Karttunen, P Ren, C Sagui Chemical reviews 114 (1), 779-814, 2014 | 260 | 2014 |
| Towards accurate solvation dynamics of divalent cations in water using the polarizable amoeba force field: From energetics to structure JP Piquemal, L Perera, GA Cisneros, P Ren, LG Pedersen, TA Darden The Journal of chemical physics 125 (5), 054511, 2006 | 234 | 2006 |
| Towards a force field based on density fitting JP Piquemal, GA Cisneros, P Reinhardt, N Gresh, TA Darden The Journal of chemical physics 124 (10), 104101, 2006 | 212 | 2006 |
| Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields L Lagardčre, LH Jolly, F Lipparini, F Aviat, B Stamm, ZF Jing, M Harger, ... Chemical science 9 (4), 956-972, 2018 | 172 | 2018 |
| Generalization of the Gaussian electrostatic model: Extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods GA Cisneros, JP Piquemal, TA Darden The Journal of chemical physics 125 (18), 184101, 2006 | 121 | 2006 |
| Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase GA Cisneros, H Liu, Y Zhang, W Yang Journal of the American Chemical Society 125 (34), 10384-10393, 2003 | 110 | 2003 |
| Gaussian multipole model (GMM) DM Elking, GA Cisneros, JP Piquemal, TA Darden, LG Pedersen Journal of chemical theory and computation 6 (1), 190-202, 2010 | 87 | 2010 |
| AMBER 2018; 2018 DA Case, IY Ben-Shalom, SR Brozell, DS Cerutti, TE Cheatham III, ... University of California, San Francisco, 2018 | 86 | 2018 |
| LICHEM: A QM/MM program for simulations with multipolar and polarizable force fields EG Kratz, AR Walker, L Lagardere, F Lipparini, JP Piquemal, GA Cisneros Journal of Computational Chemistry 37 (11), 1019-1029, 2016 | 84 | 2016 |
| GEM*: A molecular electronic density-based force field for molecular dynamics simulations RE Duke, ON Starovoytov, JP Piquemal, GA Cisneros Journal of Chemical Theory and Computation 10 (4), 1361-1365, 2014 | 77 | 2014 |
| The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: Understanding from theory and experiment GA Cisneros, M Wang, P Silinski, MC Fitzgerald, W Yang Biochemistry 43 (22), 6885-6892, 2004 | 76 | 2004 |
| Simple formulas for improved point‐charge electrostatics in classical force fields and hybrid quantum mechanical/molecular mechanical embedding GA Cisneros, SNI Tholander, O Parisel, TA Darden, D Elking, L Perera, ... International journal of quantum chemistry 108 (11), 1905-1912, 2008 | 70 | 2008 |
| Intermolecular electrostatic energies using density fitting GA Cisneros, JP Piquemal, TA Darden The Journal of chemical physics 123 (4), 044109, 2005 | 70 | 2005 |
| Reaction Mechanism of the ε Subunit of E. coli DNA Polymerase III: Insights into Active Site Metal Coordination and Catalytically Significant Residues GA Cisneros, L Perera, RM Schaaper, LC Pedersen, RE London, ... Journal of the American Chemical Society 131 (4), 1550-1556, 2009 | 68 | 2009 |
| Application of Gaussian electrostatic model (GEM) distributed multipoles in the AMOEBA force field GA Cisneros Journal of Chemical Theory and Computation 8 (12), 5072-5080, 2012 | 63 | 2012 |
| Concentration-independent pH detection with a luminescent dimetallic Eu (III)-based probe JD Moore, RL Lord, GA Cisneros, MJ Allen Journal of the American Chemical Society 134 (42), 17372-17375, 2012 | 62 | 2012 |
| Catalytic mechanism of human DNA polymerase λ with Mg2+ and Mn2+ from ab initio quantum mechanical/molecular mechanical studies GA Cisneros, L Perera, M García-Díaz, K Bebenek, TA Kunkel, ... DNA repair 7 (11), 1824-1834, 2008 | 62 | 2008 |
Jean-Philip PiquemalProfessor of Chemistry, Sorbonne UniversitéVerified email at sorbonne-universite.fr
