What is the meaning of “RESP or ESP charges of high quality and high reproducibility” ?
Van der Waals, dihedral and electrostatic interactions are the three major components of a force field for an accurate representation of molecular conformations and inter-molecular interactions. To correctly describe electrostatic interactions, it is crucial to rigorously define the atom charge values for the studied molecule(s) in order to produce trustful molecular dynamics or docking simulations. RESP and ESP charge values can be obtained using various methods, algorithms and programs. Charge values are highly dependent on [(i) quantum mechanics programs, theory level/basis set and molecular conformation used in geometry optimization and molecular electrostatic potential calculations, (ii) surface or grid algorithms, molecular conformation and orientation used in molecular electrostatic potential computation, (iii) different fitting approaches and (iv) human errors]. Moreover, the corresponding charge derivation procedures are often tedious, time-consuming and error-prone. Consequen
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