Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2)

The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of...

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Bibliographic Details
Published in:	Communications chemistry 2020-01, Vol.3 (1), Article 44
Main Authors:	Schauperl, Michael, Nerenberg, Paul S, Jang, Hyesu, Wang, Lee-Ping, Bayly, Christopher I, Mobley, David L, Gilson, Michael K
Format:	Article
Language:	eng
Subjects:	Computer simulation Mathematical models Molecular dynamics Optimization Organic chemistry Parameters Polarity Polarization
Online Access:	Get full text
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Summary:	The restrained electrostatic potential (RESP) approach is a highly regarded and widely used method of assigning partial charges to molecules for simulations. RESP uses a quantum-mechanical method that yields fortuitous overpolarization and thereby accounts only approximately for self-polarization of molecules in the condensed phase. Here we present RESP2, a next generation of this approach, where the polarity of the charges is tuned by a parameter, δ, which scales the contributions from gas- and aqueous-phase calculations. When the complete non-bonded force field model, including Lennard-Jones parameters, is optimized to liquid properties, improved accuracy is achieved, even with this reduced set of five Lennard-Jones types. We argue that RESP2 with δ≈0.6 (60% aqueous, 40% gas-phase charges) is an accurate and robust method of generating partial charges, and that a small set of Lennard-Jones types is good starting point for a systematic re-optimization of this important non-bonded term.
ISSN:	2399-3669 2399-3669