검색결과 : 86건
| No. | Article |
|---|---|
| 1 |
ACS Award in Theoretical Chemistry: Donald G. Truhlar Jorgensen WL Chemical & Engineering News, 97(3), 51, 2019 |
| 2 |
QM/MM Calculations for the Cl- + CH3CI S(N)2 Reaction in Water Using CM5 Charges and Density Functional Theory Tirado-Rives J, Jorgensen WL Journal of Physical Chemistry A, 123(27), 5713, 2019 |
| 3 |
Unbinding Dynamics of Non-Nucleoside Inhibitors from HIV-1 Reverse Transcriptase Dodda LS, Tirado-Rives J, Jorgensen WL Journal of Physical Chemistry B, 123(8), 1741, 2019 |
| 4 |
Absolute Free Energy of Binding Calculations for Macrophage Migration Inhibitory Factor in Complex with a Druglike Inhibitor Qian Y, de Vaca IC, Vilseck JZ, Cole DJ, Tirado-Rives J, Jorgensen WL Journal of Physical Chemistry B, 123(41), 8675, 2019 |
| 5 |
Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields: Model Development and Parameterization Yan XC, Robertson MJ, Tirado-Rives J, Jorgensen WL Journal of Physical Chemistry B, 121(27), 6626, 2017 |
| 6 |
1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations Dodda LS, Vilseck JZ, Tirado-Rives J, Jorgensen WL Journal of Physical Chemistry B, 121(15), 3864, 2017 |
| 7 |
Hydration Properties and Solvent Effects for All-Atom Solutes in Polarizable Coarse-Grained Water Yan XC, Tirado-Rives J, Jorgensen WL Journal of Physical Chemistry B, 120(33), 8102, 2016 |
| 8 |
A Fluorescence Polarization Assay for Binding to Macrophage Migration Inhibitory Factor and Crystal Structures for Complexes of Two Potent Inhibitors Cisneros JA, Robertson MJ, Valhondo M, Jorgensen WL Journal of the American Chemical Society, 138(27), 8630, 2016 |
| 9 |
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 |
| 10 |
Design, Synthesis, and Protein Crystallography of Biaryltriazoles as Potent Tautomerase Inhibitors of Macrophage Migration Inhibitory Factor Dziedzic P, Cisneros JA, Robertson MJ, Hare AA, Danford NE, Baxter RHG, Jorgensen WL Journal of the American Chemical Society, 137(8), 2996, 2015 |