共 50 条
- [1] COMP 496-Extending the scope of relative binding free energy calculationsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234Michel, JulienEssex, Jonathan W.
- [2] PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Compound TransformationsJOURNAL OF CHEMICAL INFORMATION AND MODELING, 2025, 65 (02) : 705 - 721Furui, KairiShimizu, TakafumiAkiyama, YutakaKimura, S. RoyTerada, YohOhue, Masahito
- [3] Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics PackageJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (09) : 4131 - 4139Kaus, Joseph W.Pierce, Levi T.Walker, Ross C.McCammon, J. Andrew
- [5] Improving the efficiency of ligand binding free energy calculations in a polar model siteABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243Fuselier, JessicaMobley, David L.
- [6] COMP 78-Free-energy calculations for drug lead optimizationABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236Jorgensen, William L.
- [7] Improving the efficiency of free energy calculations with the generalized linear response (GLR) method.ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 216 : U713 - U713Chen, XTropsha, A
- [8] Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methodsJOURNAL OF COMPUTATIONAL CHEMISTRY, 2004, 25 (01) : 28 - 39Lu, NDKofke, DAWoolf, TB
- [9] Effect of the Integration Method on the Accuracy and Computational Efficiency of Free Energy Calculations Using Thermodynamic IntegrationJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (04) : 1018 - 1027Jorge, MiguelGarrido, Nuno M.Queimada, Antonio J.Economou, Ioannis G.Macedo, Eugenia A.
- [10] COMP 323-Sensitivity in alchemical free energy calculations: What matters?ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2008, 236Chodera, John D.Shirts, Michael R.Mobley, David L.Pande, Vijay S.