Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Sehr Naseem-Khan"'
Autor:
Arthur W. H. Li, Katerina Zabrady, Lewis J. Bainbridge, Matej Zabrady, Sehr Naseem-Khan, Madison B. Berger, Peter Kolesar, G. Andrés Cisneros, Aidan J. Doherty
Publikováno v:
Nature
During the initiation of DNA replication, oligonucleotide primers are synthesized de novo by primases and are subsequently extended by replicative polymerases to complete genome duplication. The primase-polymerase (Prim-Pol) superfamily is a diverse
Autor:
Sehr Naseem-Khan, Louis Lagardère, Christophe Narth, G. Andrés Cisneros, Pengyu Ren, Nohad Gresh, Jean-Philip Piquemal
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, 18 (6), pp.3607-3621. ⟨10.1021/acs.jctc.2c00029⟩
Journal of Chemical Theory and Computation, 2022, 18 (6), pp.3607-3621. ⟨10.1021/acs.jctc.2c00029⟩
We present the extension of the SIBFA (Sum of Interactions Between Fragments Ab initio Computed many-body polarizable force field to condensed phase Molecular Dynamics (MD) simulations. The Quantum-Inspired SIBFA procedure is grounded on simplified i
Publikováno v:
J Chem Inf Model
Remdesivir was the first antiviral drug that received emergency use authorization from the United States Food and Drug Administration and is now formally approved to treat COVID-19. Remdesivir is a nucleotide analogue that targets the RNA-dependent R
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7e6834b6124eb69bdded5c588f2715cd
https://doi.org/10.26434/chemrxiv-2022-4s2c7-v2
https://doi.org/10.26434/chemrxiv-2022-4s2c7-v2
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2021, ⟨10.1063/5.0072380⟩
J Chem Phys
Journal of Chemical Physics, American Institute of Physics, 2021, ⟨10.1063/5.0072380⟩
J Chem Phys
The description of each separable contribution of the intermolecular interaction is a useful approach to develop polarizable force fields (polFFs). The Gaussian Electrostatic Model (GEM) is based on this approach, coupled with the use of density fitt
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d43b3e5a37223e13dc1d368c972fe81
https://hal.archives-ouvertes.fr/hal-03353343
https://hal.archives-ouvertes.fr/hal-03353343
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (5), pp.2759-2774. ⟨10.1021/acs.jctc.0c01337⟩
Journal of Chemical Theory and Computation, 2021, 17 (5), pp.2759-2774. ⟨10.1021/acs.jctc.0c01337⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (5), pp.2759-2774. ⟨10.1021/acs.jctc.0c01337⟩
Journal of Chemical Theory and Computation, 2021, 17 (5), pp.2759-2774. ⟨10.1021/acs.jctc.0c01337⟩
International audience; What is the best reference quantum chemical approach to decipher the energycomponents of the total interaction energy : Symmetry-Adapted Perturbation Theory(SAPT) or Supermolecular Energy Decomposition Analysis (EDA) methods?
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::21f277196747e46540e5d1055f3eff55
https://hal.archives-ouvertes.fr/hal-02912013
https://hal.archives-ouvertes.fr/hal-02912013
Autor:
Zeina Hobaika, Nohad Gresh, Léa El Khoury, Karolina Kwapien, Richard G. Maroun, Jean-Philip Piquemal, Sehr Naseem-Khan
Publikováno v:
Journal of Computational Chemistry. 38:1897-1920
A correct representation of the short-range contributions such as exchange-repulsion (Erep) and charge-transfer (Ect) is essential for the soundness of separable, anisotropic polarizable molecular mechanics potentials. Within the context of the SIBFA
Autor:
Louis Lagardère, Léa El-Khoury, Sehr Naseem-Khan, Félix Aviat, Nohad Gresh, Jean-Philip Piquemal
Publikováno v:
AIP Conference Proceedings
AIP Conference Proceedings, American Institute of Physics, 2017
AIP Conference Proceedings, 2017
HAL
AIP Conference Proceedings, American Institute of Physics, 2017
AIP Conference Proceedings, 2017
HAL
International audience; We present a short overview of the recent developments and applications of the SIBFA (Sum of Interactions Between Fragments Ab initio computed) polarizable force field.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::e8826bec5dcaa8876ba4ab77b73a9c95
https://hal.archives-ouvertes.fr/hal-01521838/document
https://hal.archives-ouvertes.fr/hal-01521838/document
Autor:
Nohad, Gresh, Sehr, Naseem-Khan, Louis, Lagardère, Jean-Philip, Piquemal, Judit E, Sponer, Jiri, Sponer
Publikováno v:
The journal of physical chemistry. B. 121(16)
Stacking of guanine quartets (GQs) can trigger the formation of DNA or RNA quadruple helices, which play numerous biochemical roles. The GQs are stabilized by alkali cations, mainly K
Autor:
Judit E. Šponer, Jiri Sponer, Nohad Gresh, Louis Lagardère, Jean-Philip Piquemal, Sehr Naseem-Khan
Publikováno v:
Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2017, ⟨10.1021/acs.jpcb.7b01836⟩
Journal of Physical Chemistry B, 2017, ⟨10.1021/acs.jpcb.7b01836⟩
Journal of Physical Chemistry B, American Chemical Society, 2017, ⟨10.1021/acs.jpcb.7b01836⟩
Journal of Physical Chemistry B, 2017, ⟨10.1021/acs.jpcb.7b01836⟩
International audience; Stacking of guanine quartets (GQ) can trigger the formation of DNA or RNA quadruple helices, which play numerous biochemical roles. The GQs are stabilized by alkali cations, mainly K + and Na + , which can reside in, or channe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba20ac66b4ecc66799938c8e87a51ef5
https://hal.sorbonne-universite.fr/hal-01502376/document
https://hal.sorbonne-universite.fr/hal-01502376/document
Autor:
Jean-Philip Piquemal, Sehr Naseem-Khan, Félix Aviat, Louis Lagardère, Lea El-Khoury, Nohad Gresh
Publikováno v:
AIP Conference Proceedings.
We present a short overview of the recent developments and applications of the SIBFA (Sum of Interactions Between Fragments Ab initio computed) polarizable force field.