Electrostatic potential-derived

Ferenczy G G, C A Reynolds and W G Richards 1990. Semi-Empirical AMI Electrostatic Potentials and AMI Electrostatic Potential Derived Charges - A Comparison with Ah Initio Values. Journal of Computational Chemistry 11 159-169. 

Electrostatic potential-derived charges using the CHelpG scheme of Breneman (keyword Pop=CHelpG)... 

Electrostatic potential-derived charges assign point charges to fit the computed electrostatic potential at a number of points on or near the van der Waals surface. This sort of analysis is commonly used to create input charges for molecular mechanics calculation. 

Edit Output File icon xlix effective core potentials 101 electron affinity 142 electron correlation 6, 114,118 electron density 165 electron spin 259 electronic structure theory 3 electrostatic potential-derived charges CHelpG 196... 

Ferenczy, G. G., C. A. Reynolds, and W. G. Richards. 1990. Semiempirical AMI Electrostatic Potentials and AMI Electrostatic Potential Derived Charges A Comparison with ab initio Values. J. Comp. Chem. 11, 159. 

Henchman, R.H., Essex, J.W., Free energies of hydration using restrained electrostatic potential derived charges via free energy perturbations and linear response, J. Comput. Chem. 1999, 20, 499-510... 

Here, b is the distance between the nearest unit charges along the cylinder (b = 0.34nm for the ssDNA and b = 0.17nm for the dsDNA), (+) and (—) are related to cations and anions, respectively, and a = rss for the ssDNA and a rds for the dsDNA. The expressions (5) and (6) have been obtained using the equations for the electrostatic potential derived in [64, 65], where a linearization of the Poisson-Boltzmann equation near the Donnan potential in the hexagonal DNA cell was implemented. 

K. M. Merz, Analysis of a large database of electrostatic potential derived charges,... 

Tab. 1.3 Comparison between different sets of atomic point charges for a zwitterionic Gly-Ala dipeptide in aqueous solution. D-RESP electrostatic potential derived charges [12] fitted to all 36 configurations. Hirshfeld average value of the Hirshfeld charges [89c] along the full trajectory, Amber AMBER 1995 force field [86], Gromos GROMOS96 force field [85], The charges of equivalent atoms are imposed to be equal.

Tel. 518-276-2678, e-mail breneman quant.chem.rpi.edu Computes electrostatic potential-derived charges from ab initio wavefunctions generated by one of the Gaussian 86/88/90 packages. This program is a modification of CHELP by Dr. Lisa E. Chirlian and Dr. Michelle M. Francl. UNIX and VMS machines. 

Tel. 412-621-2050, fax 412-621-3563, e-mail info gaussian.com Gaussian 92. Ab initio molecular orbital calculations (Hartree-Fock, Direct HF, Moller-Plesset, Cl, Reaction Field Theory, electrostatic potential-derived charges, vibrational frequencies, etc.). Input and output of molecular structures in formats of many other molecular modeling systems. Browse for archival storage of computed results. VAX, Cray, DEC-RISC (Ultrix), Fujitsu (UXP/M), Kubota, IBM RS/6000, Multiflow, Silicon Graphics, Sun, and other versions. Gaussian 90 for Convex, FPS-500, Fujitsu (MSP), IBM (VM, MVS), HP-700, and NEC SX/3 systems. 

P. Cieplak and P. Kollman, /. Comput. Chem., 12, 1232-1236 (1991). On the Use of Electrostatic Potential Derived Charges in Molecular Mechanics Force Field. The Relative Solvation Free Energy of Cis- and Tri2ws-N-Methyl-Acetamide. 

Dependence of the Electrostatic Potential-Derived Charges of Dopamine Ramifications in Molecular Mechanics Force Field Calculation in the Gas Phase and Aqueous Solution. 

Table 5. Calculated enthalpy of activation (AH ) in kcal/mol, corrected for zero-point energy (ZPE) and 298.15 K, reaction coordinates, and electrostatic potential derived (CHELpG) charges for the H/H exchange with the 3T cluster.

K. M. Merz Jr., J. Comput. Chem., 13, 749 (1992). Analysis of a Large Data Base of Electrostatic Potential Derived Atomic Charges. 

To evaluate atom-atom interactions using Coulomb s law, the concept of net atomic charge is invoked. This amounts to representing charge as a point, a monopole, and is an artificial construct. Nevertheless, this is the common method. Recent improvements in calculating an appropriate set of point charges, to accurately reproduce the molecular electrostatic potential derived by quantum calculations, have been reported (41). 

Figure 2. Electrostatic potentials derived from 6-31G B3LYP-DFT//3-21G UHF calculations for Ubiquinone Qo in (a) the oxidized (Qox) and (b) the radical anion form (Qmd ) and lumiflavin in the oxidized (FIqx) and radical anion form (Fhad ). Contour lines are at 60 kcal moU intervals.

Considine, R.F. and Drnmmond, C.J., Surface roughness and surface force measurement A comparison of electrostatic potentials derived from atomic force microscopy and electrophoretic mobihty measurements, Langmuir, 17, 7777, 2001. 

MEP, molecular electronic potential SMEP(X), sum of the electrostatic potential-derived atomic charges on atom X Mean, average MEP values Variance, variance of MEP values HBA, number of hydrogen-bond acceptors HBD, number of hydrogen-bond donors AR, number of aromatic rings and MW, molecular weight. 

Ferenczy GG, Reynolds CA, Richards WG. Semiempirical AMI electrostatic potentials and AMI electrostatic potential derived charges a comparison with ab initio values. J Comput Chem 1990 11 159-169. 

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