Accurate determination of solvation free energies of neutral organic compounds from first principles

التفاصيل البيبلوغرافية
العنوان:	Accurate determination of solvation free energies of neutral organic compounds from first principles
المؤلفون:	Leonid Pereyaslavets, Ganesh Kamath, Oleg Butin, Alexey Illarionov, Michael Olevanov, Igor Kurnikov, Serzhan Sakipov, Igor Leontyev, Ekaterina Voronina, Tyler Gannon, Grzegorz Nawrocki, Mikhail Darkhovskiy, Ilya Ivahnenko, Alexander Kostikov, Jessica Scaranto, Maria G. Kurnikova, Suvo Banik, Henry Chan, Michael G. Sternberg, Subramanian K. R. S. Sankaranarayanan, Brad Crawford, Jeffrey Potoff, Michael Levitt, Roger D. Kornberg, Boris Fain
المصدر:	Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022)
بيانات النشر:	Nature Portfolio, 2022.
سنة النشر:	2022
المجموعة:	LCC:Science
مصطلحات موضوعية:	Science
الوصف:	Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely to first-principles calculations for the estimation of free energy of solvation of arbitrary molecules.
نوع الوثيقة:	article
وصف الملف:	electronic resource
اللغة:	English
تدمد:	2041-1723
العلاقة:	https://doaj.org/toc/2041-1723Test
DOI:	10.1038/s41467-022-28041-0
الوصول الحر:	https://doaj.org/article/196a3e9a85954eee90c95898bb4c8175Test
رقم الانضمام:	edsdoj.196a3e9a85954eee90c95898bb4c8175
قاعدة البيانات:	Directory of Open Access Journals

الوصف
تدمد:	20411723
DOI:	10.1038/s41467-022-28041-0