Year |
Citation |
Score |
2018 |
Chen W, Deng Y, Russell E, Wu Y, Abel R, Wang L. Accurate calculation of relative binding free energies between ligands with different net charges. Journal of Chemical Theory and Computation. PMID 30375870 DOI: 10.1021/Acs.Jctc.8B00825 |
0.324 |
|
2017 |
Yu HS, Deng Y, Wu Y, Sindhikara D, Rask AR, Kimura T, Abel R, Wang L. Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets. Journal of Chemical Theory and Computation. PMID 29120625 DOI: 10.1021/Acs.Jctc.7B00885 |
0.306 |
|
2013 |
Wang L, Deng Y, Knight JL, Wu Y, Kim B, Sherman W, Shelley JC, Lin T, Abel R. Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors. Journal of Chemical Theory and Computation. 9: 1282-93. PMID 26588769 DOI: 10.1021/Ct300911A |
0.309 |
|
2010 |
Shivakumar D, Williams J, Wu Y, Damm W, Shelley J, Sherman W. Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field. Journal of Chemical Theory and Computation. 6: 1509-19. PMID 26615687 DOI: 10.1021/Ct900587B |
0.3 |
|
2008 |
Wu Y, Chen H, Wang F, Paesani F, Voth GA. An improved multistate empirical valence bond model for aqueous proton solvation and transport. The Journal of Physical Chemistry. B. 112: 467-82. PMID 17999484 DOI: 10.1021/Jp076658H |
0.606 |
|
2007 |
Chen H, Wu Y, Voth GA. Proton transport behavior through the influenza A M2 channel: insights from molecular simulation. Biophysical Journal. 93: 3470-9. PMID 17693473 DOI: 10.1529/Biophysj.107.105742 |
0.541 |
|
2007 |
Swanson JM, Maupin CM, Chen H, Petersen MK, Xu J, Wu Y, Voth GA. Proton solvation and transport in aqueous and biomolecular systems: insights from computer simulations. The Journal of Physical Chemistry. B. 111: 4300-14. PMID 17429993 DOI: 10.1021/Jp070104X |
0.607 |
|
2007 |
Chen H, Ilan B, Wu Y, Zhu F, Schulten K, Voth GA. Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Biophysical Journal. 92: 46-60. PMID 17056733 DOI: 10.1529/Biophysj.106.091934 |
0.522 |
|
2007 |
Wu Y, Ilan B, Voth GA. Charge delocalization in proton channels, II: the synthetic LS2 channel and proton selectivity. Biophysical Journal. 92: 61-9. PMID 17056732 DOI: 10.1529/Biophysj.106.091942 |
0.492 |
|
2006 |
Chen H, Wu Y, Voth GA. Origins of proton transport behavior from selectivity domain mutations of the aquaporin-1 channel. Biophysical Journal. 90: L73-5. PMID 16581846 DOI: 10.1529/Biophysj.106.084061 |
0.534 |
|
2006 |
Wu Y, Tepper HL, Voth GA. Flexible simple point-charge water model with improved liquid-state properties. The Journal of Chemical Physics. 124: 024503. PMID 16422607 DOI: 10.1063/1.2136877 |
0.467 |
|
2005 |
Wu Y, Voth GA. A computational study of the closed and open states of the influenza a M2 proton channel. Biophysical Journal. 89: 2402-11. PMID 16040757 DOI: 10.1529/Biophysj.105.066647 |
0.487 |
|
2003 |
Wu Y, Voth GA. Computational studies of proton transport through the M2 channel. Febs Letters. 552: 23-7. PMID 12972147 DOI: 10.1016/S0014-5793(03)00779-8 |
0.501 |
|
2003 |
Wu Y, Voth GA. A computer simulation study of the hydrated proton in a synthetic proton channel. Biophysical Journal. 85: 864-75. PMID 12885634 DOI: 10.1016/S0006-3495(03)74526-3 |
0.505 |
|
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