Your browser doesn't support javascript.
loading
Constructing Potential Energy Surface with Correlated Theory for Dipeptides Using Molecular Tailoring Approach.
Khire, Subodh S; Gattadahalli, Nandini; Gurav, Nalini D; Kumar, Anmol; Gadre, Shridhar R.
Afiliação
  • Khire SS; RIKEN Center for Computational Science, Kobe, 650-0047, Japan.
  • Gattadahalli N; Department of Scientific Computing Modelling and Simulation, Savitribai Phule Pune University, Pune, 411 007, India.
  • Gurav ND; Department of Scientific Computing Modelling and Simulation, Savitribai Phule Pune University, Pune, 411 007, India.
  • Kumar A; Department of Scientific Computing Modelling and Simulation, Savitribai Phule Pune University, Pune, 411 007, India.
  • Gadre SR; Organisch-Chemisches Institut and Center for Multiscale Theory and Computation (CMTC), Westfälische Wilhelms-Universität Münster, Corrensstrasse 36, 48149, Münster, Germany.
Chemphyschem ; 24(10): e202200784, 2023 May 16.
Article em En | MEDLINE | ID: mdl-36735449
We demonstrate a cost-effective alternative employing the fragment-based molecular tailoring approach (MTA) for building the potential energy surface (PES) for two dipeptides viz. alanine-alanine and alanine-proline employing correlated theory, with augmented Dunning basis sets. About 1369 geometries are generated for each test dipeptide by systematically varying the dihedral angles Φ ${{\rm{\Phi }}}$ and Ψ ${{{\Psi }}}$ . These conformational geometries are partially optimized by relaxing all the other Z-matrix parameters, fixing the values of Φ ${{\rm{\Phi }}}$ and Ψ ${{{\Psi }}}$ . The MP2 level PES is constructed from the MTA-energies of chemically intact geometries using minimal hardware. The fidelity of MP2/aug-cc-pVDZ level PES is brought out by comparing it with its full calculation counterpart. Further, we bring out the power of the method by reporting the MTA-based CCSD/aug-cc-pVDZ level PES for these two dipeptides containing 498 and 562 basis functions respectively.
Palavras-chave

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article