Výsledky vyhledávání - "Basak Koca Fındık"

Autor: Zhen Li, Lin Frank Song, Gaurav Sharma, Basak Koca Fındık, Kenneth M. Merz

Publikováno v: Journal of Chemical Theory and Computation. 19:619-625

Modeling the interaction between a metal ion and small molecules can provide pivotal information to bridge and close the gap between two types of simulations: metal ions in water and metal ions in metalloproteins. As previously established, the 12-6-

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5bf8ca205fafd56ec3e73399aee3aff7
https://doi.org/10.1021/acs.jctc.2c01081

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Investigation of iron release from the N- and C-lobes of human serum transferrin by quantum chemical calculations

Autor: Basak Koca Fındık, Umut Cilesiz, Semiha Kevser Bali, Canan Atilgan, Viktorya Aviyente, Burcu Dedeoglu

Publikováno v: Organic & Biomolecular Chemistry. 20:8766-8774

Human serum transferrin binds ferric ions with high affinity and delivers them into cellsivia/ireceptor-mediated endocytosis upon a decrease in pH in the endosome. Protonation events and conformational changes are known to play an important role in i

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75382327a3f022754ca11083dade054a
https://doi.org/10.1039/d2ob01518h

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Origins of the photoinitiation capacity of aromatic thiols as photoinitiatiors: a computational study

Autor: Antonio Monari, Basak Koca Fındık, Viktorya Aviyente, Volkan Fındık

Publikováno v: Physical Chemistry Chemical Physics. 23:24377-24385

In this work, we report the photophysical properties of three thiol derivatives, commonly used as photoinitiators in thiol-ene free radical polymerization, the ultimate goal being to rationalize the main reason behind the photoinitiation efficiency.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::42f5c8d71bc43ed985fa4956d78da3e9
https://doi.org/10.1039/d1cp04345e

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SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules

Autor: Zeynep Pinar Haslak, Basak Koca Fındık, Evrim Arslan, Viktorya Aviyente

Publikováno v: Journal of computer-aided molecular design. 35(7)

The physicochemical properties of a drug molecule determine the therapeutic effectiveness of the drug. Thus, the development of fast and accurate theoretical approaches for the prediction of such properties is inevitable. The participation to the SAM

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9d5c36cce530e1340d566962093469be
https://pubmed.ncbi.nlm.nih.gov/34164769

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A blind SAMPL6 challenge: insight into the octanol-water partition coefficients of drug-like molecules via a DFT approach

Autor: Evrim Arslan, Basak Koca Fındık, Viktorya Aviyente

Publikováno v: Journal of computer-aided molecular design. 34(4)

In this study quantum mechanical methods were used to predict the solvation energies of a series of drug-like molecules both in water and in octanol, in the context of the SAMPL6 n-octanol/water partition coefficient challenge. In pharmaceutical desi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15ec51489c4f9f47dc02671d467e95b8
https://pubmed.ncbi.nlm.nih.gov/31939104

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