Wyniki wyszukiwania dla: FIELD-MOLECULE INTERACTION

• Long-range, water-mediated interaction between a moderately active antifreeze protein molecule and the surface of ice

  Publikacja

  • J. Grabowska
  • A. Kuffel
  • J. Zielkiewicz

  - JOURNAL OF CHEMICAL PHYSICS - Rok 2024

  Using molecular dynamics simulations, we show that a molecule of moderately active antifreeze protein (type III AFP, QAE HPLC-12 isoform) is able to interact with ice in an indirect manner. This interaction occurs between the ice binding site (IBS) of the AFP III molecule and the surface of ice, and it is mediated by liquid water which separates these surfaces. As a result, the AFP III molecule positions itself at a specific orientation...

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• Molecular hydrogen solvated in water – A computational study

  Publikacja

  • M. Śmiechowski

  - JOURNAL OF CHEMICAL PHYSICS - Rok 2015

  The aqueous hydrogen molecule is studied with molecular dynamics simulations at ambient temperature and pressure conditions, using a newly developed flexible and polarizable H2 molecule model. The design and implementation of this model, compatible with an existing flexible and polarizable force field for water, is presented in detail. The structure of the hydration layer suggests that first-shell water molecules accommodate the...

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• Paweł Możejko dr hab.

  Osoby

  Wydział Fizyki Technicznej i Matematyki Stosowanej, Instytut Fizyki i Informatyki Stosowanej, Zakład Fizyki Zderzeń Elektronowych

• Spin-Orbit Coupling Matrix Elements in the KRb Molecule

  Dane Badawcze

  open access

  • P. Jasik
  • D. Kędziera
  • J. Sienkiewicz

  The allowed 190 spin-orbit coupling (SOC) matrix elements have been calculated for the singlet (s) and triplet (t) Sigma+ (S+), Pi (P), and Delta (D) electronic states of the KRb molecule. These SOCs are needed for investigations of areas connected with classical spectroscopy, deperturbation analysis of the observed spectra, atom-molecule and molecule-molecule...

• Charge dependence of fragmentation process induced by ion collisions with furan molecule

  Publikacja

  • E. Erdmann
  • M. Łabuda
  • S. Diaz-Terdero
  • N. F. Aguirre
  • M. Alcami

  - Journal of Physics : Conference Series - Rok 2017

  The goal of this work is to describe the system evolution after ion-molecule interaction. We combine different quantum chemistry and statistical mechanics approaches in order to give extended description of the process. Herein we report on a recent study of the fragmentation mechanism of neutral, singly- and doubly-ionized furan molecule in the gas phase.

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• Adiabatic potential energy curves of the 3, 4 and 5^1Σ^+ excited states of LiCs molecule

  Dane Badawcze

  open access

  • P. Jasik
  • J. Sienkiewicz

  Adiabatic potential energy curves of the 3, 4, and 5^1Σ^+ excited states have been calculated for the LiCs molecule. The results of three excited states of the symmetry Σ^+ have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction of valence electrons with atomic...

• Electron collisions with cyanoacetylene HC3N : Vibrational excitation and dissociative electron attachment

  Publikacja

  • M. Ranković
  • P. Nag
  • M. Zawadzki
  • L. Ballauf
  • J. Žabka
  • M. Polášek
  • J. Kočišek
  • J. Fedor

  - PHYSICAL REVIEW A - Rok 2018

  We experimentally probe electron collisions with HC3N in the energy range from 0 to 10 eV with the focus on vibrational excitation and dissociative electron attachment. The vibrational excitation cross sections show a number of resonances which are mode specific: the two dominant π∗ resonances are visible in the excitation of all the vibrational modes; however, broad σ ∗ resonances are visible only in certain bond-stretching vibrational...

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• The adiabatic potentials of low-lying electronic states of the NaRb molecule

  Publikacja

  • M. Wiatr
  • P. Jasik
  • J. E. Sienkiewicz

  - PHYSICA SCRIPTA - Rok 2015

  Adiabatic potential energy curves and spectroscopic constants have been calculated for the NaRb molecule. The results of ten states of the symmetry Σ+, six states of the symmetry Π, and two states of the symmetry Δ are obtained by the nonrelativistic quantum chemical method used with pseudopotentials describing the interaction of valence electrons with atomic cores. Analysis is based on a comparison with the results of other theoretical...

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• Coarse-grained simulation - an efficient approach for studying motions of large proteins

  Publikacja

  • A. Miszkiel
  • M. Wojciechowski
  • S. Milewski

  - Rok 2012

  One of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...

• Born-Oppenheimer potential energy curves of the NaK molecule

  Dane Badawcze

  open access

  • K. Bączek
  • P. Jasik
  • T. Kilich
  • J. Sienkiewicz

  Adiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Pi, and Delta electronic states have been calculated for the NaK molecule. All results of the presented molecular states have been obtained by the nonrelativistic multireference configuration interaction (MRCI) method used with pseudopotentials describing the interaction...