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Title: Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition

Abstract

Molybdenum disulfide (MoS2) is a layered material with outstanding electrical and optical properties. Numerous studies evaluate the performance in sensors, catalysts, batteries, and composites that can benefit from guidance by simulations in all-atom resolution. However, molecular simulations remain difficult due to lack of reliable models. We introduce an interpretable force field for MoS2 with record performance that reproduces structural, interfacial, and mechanical properties in 0.1% to 5% agreement with experiments. The model overcomes structural instability, deviations in interfacial and mechanical properties by several 100%, and empirical fitting protocols in earlier models. It is compatible with several force fields for molecular dynamics simulation, including the interface force field (IFF), CVFF, DREIDING, PCFF, COMPASS, CHARMM, AMBER, and OPLS-AA. The parameters capture polar covalent bonding, Xray structure, cleavage energy, infrared spectra, bending stability, bulk modulus, Young's modulus, and contact angles with polar and nonpolar solvents. We utilized the models to uncover the binding mechanism of peptides to the MoS2 basal plane. The binding strength of several 7mer and 8mer peptides scales linearly with surface contact and replacement of surface-bound water molecules, and is tunable in a wide range from -86 to -6 kcal mol-1. The binding selectivity is multifactorial, including major contributions bymore » van-der-Waals coordination and charge matching of certain side groups, orientation of hydrophilic side chains towards water, and conformation flexibility. We explain the relative attraction and role of the 20 amino acids using computational and experimental data. The force field can be used to screen and interpret the assembly of MoS2-based nanomaterials and electrolyte interfaces up to a billion atoms with high accuracy, including multiscale simulations from the quantum scale to the microscale.« less

Authors:
ORCiD logo [1];  [1];  [1];  [2]; ORCiD logo [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemical and Biological Engineering, University of Colorado- Boulder, Boulder, USA
  2. Department of Physics and Astronomy, University of California Los Angeles, USA, California NanoSystems Institute, University of California, Los Angeles
  3. California NanoSystems Institute, University of California, Los Angeles, USA, Department of Materials Science and Engineering, University of California, Los Angeles
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Science Foundation (NSF)
OSTI Identifier:
1644225
Alternate Identifier(s):
OSTI ID: 1816602
Grant/Contract Number:  
AC02-06CH11357; DMREF-1623947; CBET-1530790; OAC 1931587; DMR-1548924; ACI-1532235; ACI-1532236
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science Journal Volume: 11 Journal Issue: 33; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Liu, Juan, Zeng, Jin, Zhu, Cheng, Miao, Jianwei, Huang, Yu, and Heinz, Hendrik. Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition. United Kingdom: N. p., 2020. Web. doi:10.1039/D0SC01443E.
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Liu, Juan, Zeng, Jin, Zhu, Cheng, Miao, Jianwei, Huang, Yu, & Heinz, Hendrik. Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition. United Kingdom. https://doi.org/10.1039/D0SC01443E
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Liu, Juan, Zeng, Jin, Zhu, Cheng, Miao, Jianwei, Huang, Yu, and Heinz, Hendrik. Wed . "Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition". United Kingdom. https://doi.org/10.1039/D0SC01443E.
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@article{osti_1644225,
title = {Interpretable molecular models for molybdenum disulfide and insight into selective peptide recognition},
author = {Liu, Juan and Zeng, Jin and Zhu, Cheng and Miao, Jianwei and Huang, Yu and Heinz, Hendrik},
abstractNote = {Molybdenum disulfide (MoS2) is a layered material with outstanding electrical and optical properties. Numerous studies evaluate the performance in sensors, catalysts, batteries, and composites that can benefit from guidance by simulations in all-atom resolution. However, molecular simulations remain difficult due to lack of reliable models. We introduce an interpretable force field for MoS2 with record performance that reproduces structural, interfacial, and mechanical properties in 0.1% to 5% agreement with experiments. The model overcomes structural instability, deviations in interfacial and mechanical properties by several 100%, and empirical fitting protocols in earlier models. It is compatible with several force fields for molecular dynamics simulation, including the interface force field (IFF), CVFF, DREIDING, PCFF, COMPASS, CHARMM, AMBER, and OPLS-AA. The parameters capture polar covalent bonding, Xray structure, cleavage energy, infrared spectra, bending stability, bulk modulus, Young's modulus, and contact angles with polar and nonpolar solvents. We utilized the models to uncover the binding mechanism of peptides to the MoS2 basal plane. The binding strength of several 7mer and 8mer peptides scales linearly with surface contact and replacement of surface-bound water molecules, and is tunable in a wide range from -86 to -6 kcal mol-1. The binding selectivity is multifactorial, including major contributions by van-der-Waals coordination and charge matching of certain side groups, orientation of hydrophilic side chains towards water, and conformation flexibility. We explain the relative attraction and role of the 20 amino acids using computational and experimental data. The force field can be used to screen and interpret the assembly of MoS2-based nanomaterials and electrolyte interfaces up to a billion atoms with high accuracy, including multiscale simulations from the quantum scale to the microscale.},
doi = {10.1039/D0SC01443E},
journal = {Chemical Science},
number = 33,
volume = 11,
place = {United Kingdom},
year = {Wed Aug 26 00:00:00 EDT 2020},
month = {Wed Aug 26 00:00:00 EDT 2020}
}
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Platinum nanocrystals selectively shaped using facet-specific peptide sequences
journal, April 2011

  • Chiu, Chin-Yi; Li, Yujing; Ruan, Lingyan
  • Nature Chemistry, Vol. 3, Issue 5
  • DOI: 10.1038/nchem.1025

Mechanism of molecular interaction of acrylate-polyethylene glycol acrylate copolymers with calcium silicate hydrate surfaces
journal, January 2020

  • Jamil, Tariq; Javadi, Ali; Heinz, Hendrik
  • Green Chemistry, Vol. 22, Issue 5
  • DOI: 10.1039/C9GC03287H

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials
journal, October 2008

  • Heinz, Hendrik; Vaia, R. A.; Farmer, B. L.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 44
  • DOI: 10.1021/jp801931d

Surface properties of MoS 2 probed by inverse gas chromatography and their impact on electrocatalytic properties
journal, January 2017

  • Otyepková, Eva; Lazar, Petr; Luxa, Jan
  • Nanoscale, Vol. 9, Issue 48
  • DOI: 10.1039/C7NR07342A
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