| 1 |
Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES-Fatty Acid Micellar System
Turchi M, Kognole AA, Kumar A, Cai Q, Lian GP, MacKerell AD
Journal of Physical Chemistry B, 124(9), 1653, 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 |
Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2+ (vol 122, pg 6147, 2018)
Villa F, MacKerell AD, Roux B, Simonson T
Journal of Physical Chemistry A, 123(2), 629, 2019 |
| 4 |
Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2+
Villa F, MacKerell AD, Roux B, Simonson T
Journal of Physical Chemistry A, 122(29), 6147, 2018 |
| 5 |
Conformational Preference of Serogroup B Salmonella O Polysaccharide in Presence and Absence of the Monoclonal Antibody Se155-4
Yang M, Simon R, MacKerell AD
Journal of Physical Chemistry B, 121(15), 3412, 2017 |
| 6 |
Do Halogen-Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand-Protein Binding?
Lin FY, MacKerell AD
Journal of Physical Chemistry B, 121(28), 6813, 2017 |
| 7 |
An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
Lemkul JA, Huang J, Roux B, MacKerell AD
Chemical Reviews, 116(9), 4983, 2016 |
| 8 |
Structure of Penta-Alanine Investigated by Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulation
Feng Y, Huang J, Kim S, Shim JH, MacKerell AD, Ge NH
Journal of Physical Chemistry B, 120(24), 5325, 2016 |
| 9 |
Balancing the Interactions of Mg2+ in Aqueous Solution and with Nucleic Acid Moieties For a Polarizable Force Field Based on the Classical Drude Oscillator Model
Lemkul JA, MacKerell AD
Journal of Physical Chemistry B, 120(44), 11436, 2016 |
| 10 |
Conformational Heterogeneity of Intracellular Loop 3 of the mu-opioid G-protein Coupled Receptor
Huang J, Lakkaraju SK, Coop A, MacKerell AD
Journal of Physical Chemistry B, 120(46), 11897, 2016 |
