| Development and application of quantum mechanics/molecular mechanics methods with advanced polarizable potentials J Nochebuena, S Naseem‐Khan, GA Cisneros Wiley Interdisciplinary Reviews: Computational Molecular Science 11 (4), e1515, 2021 | 34 | 2021 |
| Assessment of SAPT and supermolecular EDA approaches for the development of separable and polarizable force fields S Naseem-Khan, N Gresh, AJ Misquitta, JP Piquemal Journal of Chemical Theory and Computation 17 (5), 2759-2774, 2021 | 23 | 2021 |
| Development of the quantum-inspired sibfa many-body polarizable force field: Enabling condensed-phase molecular dynamics simulations S Naseem-Khan, L Lagardère, C Narth, GA Cisneros, P Ren, N Gresh, ... Journal of chemical theory and computation 18 (6), 3607-3621, 2022 | 22 | 2022 |
| Channeling through Two Stacked Guanine Quartets of One and Two Alkali Cations in the Li+, Na+, K+, and Rb+ Series. Assessment of the Accuracy of the SIBFA … N Gresh, S Naseem-Khan, L Lagardère, JP Piquemal, JE Sponer, ... The Journal of Physical Chemistry B 121 (16), 3997-4014, 2017 | 22 | 2017 |
| Molecular basis for the initiation of DNA primer synthesis AWH Li, K Zabrady, LJ Bainbridge, M Zabrady, S Naseem-Khan, ... Nature 605 (7911), 767-773, 2022 | 14 | 2022 |
| Importance of explicit smeared lone‐pairs in anisotropic polarizable molecular mechanics. Torture track angular tests for exchange‐repulsion and charge transfer contributions L El Khoury, S Naseem‐Khan, K Kwapien, Z Hobaika, RG Maroun, ... Journal of Computational Chemistry 38 (22), 1897-1920, 2017 | 11 | 2017 |
| Impact of remdesivir incorporation along the primer strand on SARS-CoV-2 RNA-Dependent RNA polymerase S Naseem-Khan, MB Berger, EM Leddin, Y Maghsoud, GA Cisneros Journal of chemical information and modeling 62 (10), 2456-2465, 2022 | 10 | 2022 |
| Towards scalable and accurate molecular dynamics using the SIBFA polarizable force field L Lagardère, L El-Khoury, S Naseem-Khan, F Aviat, N Gresh, ... AIP Conference Proceedings, 2017 | 5 | 2017 |
| Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term S Naseem-Khan, JP Piquemal, GA Cisneros The Journal of Chemical Physics 155 (19), 2021 | 4 | 2021 |
| Development of a polarizable ab initio force field: From separability of intermolecular interactions to condensed phase properties S Naseem-Khan Sorbonne université, 2018 | | 2018 |
