Perspectives on Computational Enzyme Modeling: From Mechanisms to Design and Drug Development

Autor: Kwangho Nam, Yihan Shao, Dan T. Major, Magnus Wolf-Watz

Publikováno v: ACS Omega, Vol 9, Iss 7, Pp 7393-7412 (2024)

Externí odkaz: https://doaj.org/article/9a90eba7a6d84028b0ead1cd0834f750

Understanding the competing pathways leading to hydropyrene and isoelisabethatriene

Autor: Shani Zev, Marion Ringel, Ronja Driller, Bernhard Loll, Thomas Brück, Dan T. Major

Publikováno v: Beilstein Journal of Organic Chemistry, Vol 18, Iss 1, Pp 972-978 (2022)

Terpene synthases are responsible for the biosynthesis of terpenes, the largest family of natural products. Hydropyrene synthase generates hydropyrene and hydropyrenol as its main products along with two byproducts, isoelisabethatrienes A and B. Fasc

Externí odkaz: https://doaj.org/article/67311a32c2ff4c6394dfa53e5e97b569

Understanding the competing pathways leading to hydropyrene and isoelisabethatriene

Autor: Shani Zev, Marion Ringel, Ronja Driller, Bernhard Loll, Thomas Brück, Dan T Major

Publikováno v: Zev, S, Ringel, M, Driller, R, Loll, B, Brück, T & Major, D T 2022, ' Understanding the competing pathways leading to hydropyrene and isoelisabethatriene ', Beilstein Journal of Organic Chemistry, vol. 18, pp. 972-978 . https://doi.org/10.3762/bjoc.18.97

Terpene synthases are responsible for the biosynthesis of terpenes, the largest family of natural products. Hydropyrene synthase generates hydropyrene and hydropyrenol as its main products along with two byproducts, isoelisabethatrienes A and B. Fasc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::72cf36915c24f95ae48f9218b81ff2a4
https://refubium.fu-berlin.de/handle/fub188/39723

Understanding the Role of Minor Molybdenum Doping in LiNi

Autor: Ortal, Breuer, Arup, Chakraborty, Jing, Liu, Tatyana, Kravchuk, Larisa, Burstein, Judith, Grinblat, Yaron, Kauffman, Alexandr, Gladkih, Prasant, Nayak, Merav, Tsubery, Anatoly I, Frenkel, Michael, Talianker, Dan T, Major, Boris, Markovsky, Doron, Aurbach

Publikováno v: ACS applied materialsinterfaces. 10(35)

Doping LiNi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::4bc195158efdde170d0ee616620a4e24
https://pubmed.ncbi.nlm.nih.gov/30095889

Hybrid quantum and classical methods for computing kinetic isotope effects of chemical reactions in solutions and in enzymes

Autor: Jiali, Gao, Dan T, Major, Yao, Fan, Yen-Lin, Lin, Shuhua, Ma, Kin-Yiu, Wong

Publikováno v: Methods in molecular biology (Clifton, N.J.). 443

A method for incorporating quantum mechanics into enzyme kinetics modeling is presented. Three aspects are emphasized: 1) combined quantum mechanical and molecular mechanical methods are used to represent the potential energy surface for modeling bon

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::f21893eb20a5783e7cae64018e4defe3
https://pubmed.ncbi.nlm.nih.gov/18446281