Charge Sensitivity Approach to Polarizable Force Fields
2011/01/B/ST4/00636
Keywords
Descriptors
- ST4_15: Chemia teoretyczna i obliczeniowa
Panel
ST4 – Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution
Uniwersytet Jagielloński, Wydział Chemii
Voivodeship: małopolskie
Principal investigator (from the host institution)
dr hab. Jacek Grzegorz Korchowiec
Number of co-investigators in the project: 4
Call
OPUS 1 – announced on 2011-03-15
- Amount awarded
- 263 000 PLN
- Project start date
- 2011-12-01
- Project end date
- 2014-11-30
- Project duration
- 36 months (the same as in the proposal)
- Project status
- Project settled
Equipment purchased [PL]
- Licencja na oprogramowanie SCIGRESS i ADMEWORKS ModelBuilder; Licencja na oprogramowanie AMBER 12; Licencja na oprogramowanie AIMAll (tworzenie modeli QSAR) ; Licencja na oprogramowanie Tremolo X (pole siłowe AMBER); Przy ostatecznym wyborze pakietów do obliczeń MD kierowaliśmy się dostępnością polaryzowalnych pól siłowych. Związane jest to z koniecznością porównania wyników naszych polaryzowalnych pól siłowych z wynikami otrzymanymi innymi metodami.. Cost: 55 000 PLN
Information in the final report
Publication in academic press/journals (4)
-
Charge Sensitivity Approach to Mutual Polarization of Reactants: Molecular Mechanics Perspective
- Authors:
- A. Stachowicz, M. Rogalski, J. Korchowiec
- Academic press:
- Journal of Molecular Modeling (year: 2013, volume: 19, pages: 4163-4172), Publisher: Springer
- Status:
- Published
- DOI:
- 10.1007/s00894-013-1757-4 – link to the publication
-
Bond Detectors for Molecular Dynamics Simulations: Part I - Hydrogen Bonds
- Authors:
- A. Stachowicz, J. Korchowiec
- Academic press:
- Journal of Computational Chemistry (year: 2013, volume: 34, pages: 2261-2269), Publisher: Wiley
- Status:
- Published
- DOI:
- 10.1002/jcc.23385 – link to the publication
-
Intermediate electrostatic field for the elongation method
- Authors:
- P. Kuzniarowicz, K. Liu, Y. Aoki, F.L. Gu, A. Stachowicz, J. Korchowiec
- Academic press:
- Journal of Molecular Modeling (year: 2014, volume: 20, pages: 2277-), Publisher: Springer
- Status:
- Published
- DOI:
- 10.1007/s00894-014-2277-6 – link to the publication
-
Generalized Charge Sensitivity Analysis
- Authors:
- A. Stachowicz, J. Korchowiec
- Academic press:
- Structural Chemistry (year: 2012, volume: 23, pages: 1449-1458), Publisher: Springer
- Status:
- Published
- DOI:
- 10.1007/s11224-012-0054-7 – link to the publication