New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: From ab initio to molecular dynamics
type: Dataset
description: We have developed new force field and parameters for copper(I) and mercury(II) to be used in molecular dynamics simulations of metalloproteins. Parameters have been derived from fitting of ab initio interaction potentials calculated at the MP2 level of theory, and results compared to experimental data when available. Nonbonded parameters for the metals have been calculated from ab initio interaction potentials with TIP3P water. Due to high charge transfer between Cu(I) or Hg(II) and their ligands, the model is restricted to a linear coordination of the metal bonded to two sulfur atoms. The experimentally observed asymmetric distribution of metal ligand bond lengths (r) is accounted for by the addition of an anharmonic (r3) term in the potential. Finally, the new parameters and potential, introduced into the CHARMM force field, are tested in short molecular dynamics simulations of two metal thiolates fragments in water. (Brooks BR et al. J Comput Chem 1983, 4, 1987.[1]) © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 837-856, 2006
issued: 2026-05-10T13:34:29.089862
language: en
modified: 2026-05-10T13:34:29.089866
contact point: Organization
  fn: CCSD
keyword: charmm-force-field
keyword: chimtheochemical-sciencestheoretical-andor-physical-chemistry
keyword: cui
keyword: fit-from-ab-initio-potential
keyword: hgii
keyword: infoeu-reposemanticsarticle
keyword: journal-articles
keyword: metalloproteins
keyword: molecular-dynamics-simulation
landing page: 0192-8651

New model potentials for sulfur-copper(I) and sulfur-mercury(II) interactions in proteins: From ab initio to molecular dynamics
type: Distribution
format: HTML
issued: 2026-05-10T13:34:29.094192
modified: 2026-05-10T13:34:29.080028
access URL: https://hal.science/hal-00083877

test_moissonnage_selune
type: Agent