New strategies to incorporate the solvent polarization in self‐consistent reaction field and free‐energy perturbation simulations
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[1] George P. Ford,et al. Molecular-orbital theory of a solute in a continuum with an arbitrarily shaped boundary represented by finite surface elements , 1992 .
[2] F. Javier Luque,et al. A practical procedure for the determination of electrostatic charges of large molecules , 1990, J. Comput. Aided Mol. Des..
[3] J. Mccammon,et al. Dynamics of Proteins and Nucleic Acids , 2018 .
[4] G. Ciccotti,et al. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .
[5] Arieh Warshel,et al. Investigation of the free energy functions for electron transfer reactions , 1990 .
[6] F. Javier Luque,et al. Development of optimized MST/SCRF methods for semiempirical calculations: The MNDO and PM3 Hamiltonians , 1995, J. Comput. Chem..
[7] P. Kollman,et al. An all atom force field for simulations of proteins and nucleic acids , 1986, Journal of computational chemistry.
[8] P. C. Hariharan,et al. The influence of polarization functions on molecular orbital hydrogenation energies , 1973 .
[9] A. Warshel,et al. Quantum-mechanical calculations of solvation free energies. A combined ab initio pseudopotential free-energy perturbation approach , 1992 .
[10] Carlos Aleman,et al. Suitability of the PM3‐derived molecular electrostatic potentials , 1993, J. Comput. Chem..
[11] Peter Beak,et al. Energies and alkylations of tautomeric heterocyclic compounds: old problems - new answers , 1977 .
[12] Jacopo Tomasi,et al. Theoretical chemistry in solution. Some results and perspectives of the continuum methods and in particular of the polarizable continuum model , 1991 .
[13] Arieh Warshel,et al. Computer Modeling of Chemical Reactions in Enzymes and Solutions , 1991 .
[14] Modesto Orozco,et al. THE POLARIZATION CONTRIBUTION TO THE FREE ENERGY OF HYDRATION , 1995 .
[15] H. Berendsen,et al. Molecular dynamics with coupling to an external bath , 1984 .
[16] F. J. Luque,et al. Optimization of the cavity size for ab initio MST-SCRF calculations of monovalent ions , 1994 .
[17] Jacopo Tomasi,et al. Electrostatic interaction of a solute with a continuum. Improved description of the cavity and of the surface cavity bound charge distribution. , 1987 .
[18] Peter A. Kollman,et al. FREE ENERGY CALCULATIONS : APPLICATIONS TO CHEMICAL AND BIOCHEMICAL PHENOMENA , 1993 .
[19] F. Javier Luque,et al. Comparison of NDDO and quasi‐ab initio approaches to compute semiempirical molecular electrostatic potentials , 1994, J. Comput. Chem..
[20] W. L. Jorgensen,et al. The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin. , 1988, Journal of the American Chemical Society.
[21] Modesto Orozco,et al. On the use of AM1 and MNDO wave functions to compute accurate electrostatic charges , 1990 .
[22] F. Javier Luque,et al. Comparison of 6‐31G*‐based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules , 1993, J. Comput. Chem..
[23] C. Reichardt. Solvents and Solvent Effects in Organic Chemistry , 1988 .
[24] Eamonn F. Healy,et al. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model , 1985 .