2020
DOI: 10.1021/acs.jpcb.0c08556
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Methylguanidinium at the Air/Water Interface: A Simulation Study with the Drude Polarizable Force Field

Abstract: Methylguanidinium is an important molecular ion which also serves as the model compound for arginine side chain. We studied the structure and dynamics of methylguanidium ion at the air/water interface by molecular dynamics simulations employing the Drude polarizable force field. We found out that methylguanidinium accumulate on the interface with a majority adopting tilted conformations. We also demonstrated that methylguanidinium and guanidinium ions have different preference towards the air/water interface. … Show more

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Cited by 6 publications
(4 citation statements)
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“…Methylguanidinum is one of the better studied amino-acid sidechain analogs, including polarizable FF simulations at an air/water interface 80 and through umbrella sampling membrane permeation studies. 27 In both cases, comparisons were made to a nonpolarizable FF.…”
Section: Resultsmentioning
confidence: 99%
“…Methylguanidinum is one of the better studied amino-acid sidechain analogs, including polarizable FF simulations at an air/water interface 80 and through umbrella sampling membrane permeation studies. 27 In both cases, comparisons were made to a nonpolarizable FF.…”
Section: Resultsmentioning
confidence: 99%
“…Methylguanidinium is one of the better-studied amino-acid side chain analogs, including polarizable FF simulations at an air/water interface and through umbrella sampling membrane permeation studies . In both cases, comparisons were made to a nonpolarizable FF.…”
Section: Resultsmentioning
confidence: 99%
“…The Drude polarizable force fields have been widely used to understand the peptide folding cooperativity, partitioning of small molecules, , ligand–protein binding dynamics, and interficial properties . A key motivation of this study was to compare simulations with the experimental measurement on the binding free energies between calcium ion and the EF-hand loops.…”
Section: Discussionmentioning
confidence: 99%
“…The Drude polarizable force fields have been widely used to understand the peptide folding cooperativity, 67 partitioning of small molecules, 69 , 70 ligand–protein binding dynamics, 71 and interficial properties. 72 A key motivation of this study was to compare simulations with the experimental measurement on the binding free energies between calcium ion and the EF-hand loops. We first compared the binding energies using the experimentally determined complex structures, and found out that the polarizable Drude-2019 FF reproduced the SAPT calculation results, both in terms of total interaction energies as well as each component of the interaction energies including electrostatic, induction, exchange, and dispersion terms.…”
Section: Discussionmentioning
confidence: 99%