검색결과 : 29건
| No. | Article |
|---|---|
| 1 |
New Way for Probing Bond Strength Klein J, Khartabil H, Boisson JC, Contreras-Garcia J, Piquemal JP, Henon E Journal of Physical Chemistry A, 124(9), 1850, 2020 |
| 2 |
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields Bedrov D, Piquemal JP, Borodin O, MacKerell AD, Roux B, Schroder C Chemical Reviews, 119(13), 7940, 2019 |
| 3 |
Elucidating the Phosphate Binding Mode of Phosphate-Binding Protein: The Critical Effect of Buffer Solution Qi R, Jing ZF, Liu CW, Piquemal JP, Dalby KN, Ren PY Journal of Physical Chemistry B, 122(24), 6371, 2018 |
| 4 |
The inhibition process of HIV-1 integrase by diketoacids molecules: Understanding the factors governing the better efficiency of dolutegravir El Khoury L, Piquemal JP, Fermandjian S, Maroun RG, Gresh N, Hobaika Z Biochemical and Biophysical Research Communications, 488(3), 433, 2017 |
| 5 |
Calibration of 1,2,4-Triazole-3-Thione, an Original Zn-Binding Group of Metallo-beta-Lactamase Inhibitors. Validation of a Polarizable MM/MD Potential by Quantum Chemistry Kwapien K, Darnergi M, Nader S, El Khoury L, Hobaika Z, Maroun RG, Piquemal JP, Gavara L, Berthomieu D, Hernandez JF, Gresh N Journal of Physical Chemistry B, 121(26), 6295, 2017 |
| 6 |
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 Anisotropic Polarizable Molecular Mechanics Potential Gresh N, Naseem-Khan S, Lagardere L, Piquemal JP, Sponer JE, Sponer J Journal of Physical Chemistry B, 121(16), 3997, 2017 |
| 7 |
Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe El Hage K, Piquemal JP, Hobaika Z, Maroun RG, Gresh N Chemical Physics Letters, 637, 51, 2015 |
| 8 |
Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics. Gresh N, Sponer JE, Devereux M, Gkionis K, de Courcy B, Piquemal JP, Sponer J Journal of Physical Chemistry B, 119(30), 9477, 2015 |
| 9 |
Entasis through Hook-and-Loop Fastening in a Glycoligand with Cumulative Weak Forces Stabilizing Cu-I Garcia L, Cisnetti F, Gillet N, Guillot R, Aumont-Nicaise M, Piquemal JP, Desmadril M, Lambert F, Policar C Journal of the American Chemical Society, 137(3), 1141, 2015 |
| 10 |
S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations Chaudret R, Gresh N, Narth C, Lagardere L, Darden TA, Cisneros GA, Piquemal JP Journal of Physical Chemistry A, 118(35), 7598, 2014 |