Pure Appl. Chem., 2004, Vol. 76, No. 1, pp. 231-240
http://dx.doi.org/10.1351/pac200476010231
Calculation of the free energy of solvation from molecular dynamics simulations
CrossRef Cited-by Linking
- Tílvez Elkin, Díaz Natalia, Menéndez M. Isabel, Suárez Dimas, López Ramón: Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)–peptide complexes. Theor Chem Acc 2011, 128, 465. <http://dx.doi.org/10.1007/s00214-010-0862-z>
- Wu Pan, Hu Xiangqian, Yang Weitao: λ-Metadynamics Approach To Compute Absolute Solvation Free Energy. Journal of Physical Chemistry Letters 2011, 2, 2099. <http://dx.doi.org/10.1021/jz200808x>
- Bajaj Chandrajit, Chen Shun-Chuan, Rand Alexander: An Efficient Higher-Order Fast Multipole Boundary Element Solution for Poisson–Boltzmann-Based Molecular Electrostatics. SIAM J Sci Comput 2011, 33, 826. <http://dx.doi.org/10.1137/090764645>
- Masella Michel, Borgis Daniel, Cuniasse Philippe: Combining a polarizable force-field and a coarse-grained polarizable solvent model: Application to long dynamics simulations of bovine pancreatic trypsin inhibitor. J Comput Chem 2008, 29, 1707. <http://dx.doi.org/10.1002/jcc.20932>
- Böes Elvis S., Bernardi Edson, Stassen Hubert, Gonçalves Paulo F.B.: Solvation of monovalent anions in formamide and methanol: Parameterization of the IEF-PCM model. Chemical Phys 2008, 344, 101. <http://dx.doi.org/10.1016/j.chemphys.2007.12.006>
- Böes Elvis S., Livotto Paolo R., Stassen Hubert: Solvation of monovalent anions in acetonitrile and N,N-dimethylformamide: Parameterization of the IEF-PCM model. Chemical Phys 2006, 331, 142. <http://dx.doi.org/10.1016/j.chemphys.2006.08.028>
- Rothschild WG: Enhanced near-neighbour aggregation of dichloro- and trichloromethane in liquid methane solution from molecular dynamics simulation of radial site–site distribution functions: a simple predictor of solute–solvent compatibility. Mole Phys 2006, 104, 3129. <http://dx.doi.org/10.1080/00268970601014336>
- Goncalves Paulo F. B., Stassen Hubert: Free energy of solvation from molecular dynamics simulation applying Voronoi-Delaunay triangulation to the cavity creation. J Chem Phys 2005, 123, 214109. <http://dx.doi.org/10.1063/1.2132282>
