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Abbreviation : 3D-RISM
Long Form : 3D reference interaction site model
No. Year Title Co-occurring Abbreviation
2019 A molecular reconstruction approach to site-based 3D-RISM and comparison to GIST hydration thermodynamic maps in an enzyme active site. GIST
2017 The hpCADD NDDO Hamiltonian: Parametrization. NDDO
2016 SAMPL5: 3D-RISM partition coefficient calculations with partial molar volume corrections and solute conformational sampling. SAMPL5
2015 Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM. ---
2012 Efficient treatment of solvation shells in 3D molecular theory of solvation. HNC, KH, MDIIS
2012 First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. IET, RMSE
2012 Placevent: an algorithm for prediction of explicit solvent atom distribution-application to HIV-1 protease and F-ATP synthase. ATP
2009 Ligand mapping on protein surfaces by the 3D-RISM theory: toward computational fragment-based drug design. ---