검색결과 : 13건
| No. | Article |
|---|---|
| 1 |
Biomolecular Solvation Structure Revealed by Molecular Dynamics Simulations Wall ME, Calabro G, Bayly CI, Mobley DL, Warren GL Journal of the American Chemical Society, 141(11), 4711, 2019 |
| 2 |
Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo Gill SC, Lim NM, Grinaway PB, Rustenburg AS, Fass J, Ross GA, Chodera JD, Mobley DL Journal of Physical Chemistry B, 122(21), 5579, 2018 |
| 3 |
Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database Matos GDR, Kyu DY, Loeffler HH, Chodera JD, Shirts MR, Mobley DL Journal of Chemical and Engineering Data, 62(5), 1559, 2017 |
| 4 |
Bayesian Model Averaging for Ensemble-Based Estimates of Solvation-Free Energies Gosink LJ, Overall CC, Reehl SM, Whitney PD, Mobley DL, Baker NA Journal of Physical Chemistry B, 121(15), 3458, 2017 |
| 5 |
Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field Wang L, Wu YJ, Deng YQ, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel R Journal of the American Chemical Society, 137(7), 2695, 2015 |
| 6 |
A Fixed-Charge Model for Alcohol Polarization in the Condensed Phase, and Its Role in Small Molecule Hydration Fennell CJ, Wymer KL, Mobley DL Journal of Physical Chemistry B, 118(24), 6438, 2014 |
| 7 |
Comparison of Charge Models for Fixed-Charge Force Fields: Small Molecule Hydration Free Energies in Explicit Solvent (vol 111, pg 4442, 2007) Mobley DL, Dumont E, Chodera JD, Dill KA Journal of Physical Chemistry B, 115(5), 1329, 2011 |
| 8 |
Charge Asymmetries in Hydration of Polar Solutes (vol 112, pg 2405, 2008) Mobley DL, Baker JR, Barber AE, Fennell CJ, Dill KA Journal of Physical Chemistry B, 115(50), 15145, 2011 |
| 9 |
Current Status of the AMOEBA Polarizable Force Field Ponder JW, Wu CJ, Ren PY, Pande VS, Chodera JD, Schnieders MJ, Haque I, Mobley DL, Lambrecht DS, DiStasio RA, Head-Gordon M, Clark GNI, Johnson ME, Head-Gordon T Journal of Physical Chemistry B, 114(8), 2549, 2010 |
| 10 |
Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations Mobley DL, Bayly CI, Cooper MD, Dill KA Journal of Physical Chemistry B, 113(14), 4533, 2009 |