Blog
About

  • Record: found
  • Abstract: found
  • Article: not found

Recent advances in the computational chemistry of soft porous crystals

Read this article at

ScienceOpenPublisher
Bookmark
      There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

      Abstract

      We highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the large-scale structural changes upon external physical or chemical stimulation, and the presence of defects and disorder.

      Abstract

      Here we highlight recent progress in the field of computational chemistry of nanoporous materials, focusing on methods and studies that address the extraordinary dynamic nature of these systems: the high flexibility of their frameworks, the large-scale structural changes upon external physical or chemical stimulation, and the presence of defects and disorder. The wide variety of behavior demonstrated in soft porous crystals, including the topical class of metal–organic frameworks, opens new challenges for computational chemistry methods at all scales.

      Related collections

      Most cited references 84

      • Record: found
      • Abstract: found
      • Article: not found

      Development and testing of a general amber force field.

      We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic acids, and has parameters for most organic and pharmaceutical molecules that are composed of H, C, N, O, S, P, and halogens. It uses a simple functional form and a limited number of atom types, but incorporates both empirical and heuristic models to estimate force constants and partial atomic charges. The performance of GAFF in test cases is encouraging. In test I, 74 crystallographic structures were compared to GAFF minimized structures, with a root-mean-square displacement of 0.26 A, which is comparable to that of the Tripos 5.2 force field (0.25 A) and better than those of MMFF 94 and CHARMm (0.47 and 0.44 A, respectively). In test II, gas phase minimizations were performed on 22 nucleic acid base pairs, and the minimized structures and intermolecular energies were compared to MP2/6-31G* results. The RMS of displacements and relative energies were 0.25 A and 1.2 kcal/mol, respectively. These data are comparable to results from Parm99/RESP (0.16 A and 1.18 kcal/mol, respectively), which were parameterized to these base pairs. Test III looked at the relative energies of 71 conformational pairs that were used in development of the Parm99 force field. The RMS error in relative energies (compared to experiment) is about 0.5 kcal/mol. GAFF can be applied to wide range of molecules in an automatic fashion, making it suitable for rational drug design and database searching. Copyright 2004 Wiley Periodicals, Inc.
        Bookmark
        • Record: found
        • Abstract: found
        • Article: not found

        The chemistry and applications of metal-organic frameworks.

        Crystalline metal-organic frameworks (MOFs) are formed by reticular synthesis, which creates strong bonds between inorganic and organic units. Careful selection of MOF constituents can yield crystals of ultrahigh porosity and high thermal and chemical stability. These characteristics allow the interior of MOFs to be chemically altered for use in gas separation, gas storage, and catalysis, among other applications. The precision commonly exercised in their chemical modification and the ability to expand their metrics without changing the underlying topology have not been achieved with other solids. MOFs whose chemical composition and shape of building units can be multiply varied within a particular structure already exist and may lead to materials that offer a synergistic combination of properties.
          Bookmark
          • Record: found
          • Abstract: not found
          • Article: not found

          UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

            Bookmark

            Author and article information

            Affiliations
            [1 ]Chimie ParisTech
            [2 ]PSL Research University
            [3 ]CNRS
            [4 ]Institut de Recherche de Chimie Paris
            [5 ]75005 Paris
            Journal
            CHCOFS
            Chemical Communications
            Chem. Commun.
            Royal Society of Chemistry (RSC)
            1359-7345
            1364-548X
            2017
            2017
            : 53
            : 53
            : 7211-7221
            10.1039/C7CC03306K
            © 2017
            Product
            Self URI (article page): http://xlink.rsc.org/?DOI=C7CC03306K

            Comments

            Comment on this article