Skip to Main content Skip to Navigation
New interface
Journal articles

Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field

Abstract : Computational protein design, ab initio protein/RNA folding, and protein-ligand screening can be too computationally demanding for explicit treatment of solvent. For these applications, implicit solvent offers a compelling alternative, which we describe here for the polarizable atomic multipole AMOEBA force field based on three treatments of continuum electrostatics: numerical solutions to the Poisson-Boltzmann equation (PBE), the domain-decomposition Conductor-like Screening Model (ddCOSMO) approximation to the PBE, and the analytic generalized Kirkwood (GK) approximation. The continuum electrostatic models are combined with a nonpolar estimator based on novel cavitation and dispersion terms. Electrostatic model parameters are numerically optimized using a least squares style target function based on a library of 103 small molecule solvation free energy differences. Mean signed errors for the APBS, ddCOSMO, and GK models are 0.05, 0.00, and 0.00 kcal/mol, respectively, while the mean unsigned errors are 0.70, 0.63, and 0.51 kcal/mol, respectively. Validation of the electrostatic response of the resulting implicit solvents, which are available in the Tinker (or Tinker-HP), OpenMM, and Force Field X software packages, is based on comparisons to explicit solvent simulations for a series of proteins and nucleic acids. Overall, the emergence of performative implicit solvent models for polarizable force fields will open the door to their use for folding and design applications.
Document type :
Journal articles
Complete list of metadata
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Saturday, March 27, 2021 - 10:52:20 AM
Last modification on : Thursday, November 10, 2022 - 4:35:11 AM

Links full text



Rae Corrigan, Guowei Qi, Andrew Thiel, Jack Lynn, Brandon D Walker, et al.. Implicit Solvents for the Polarizable Atomic Multipole AMOEBA Force Field. Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.0c01286⟩. ⟨hal-03183306⟩



Record views