FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4206094653> ?p ?o ?g. }

• W4206094653 abstract "The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various degrees, for an arbitrary system of molecules they have not been achieved simultaneously. For biophysical ensembles that exist at room temperature and pressure, and where the entropic contributions are on par with interaction strengths, it is the free energies that are both most important and most difficult to predict. We compute the free energies of solvation for a diverse set of neutral organic compounds using a polarizable force field fitted entirely to ab initio calculations. The mean absolute errors (MAE) of hydration, cyclohexane solvation, and corresponding partition coefficients are 0.2 kcal/mol, 0.3 kcal/mol and 0.22 log units, i.e. within chemical accuracy. The model (ARROW FF) is multipolar, polarizable, and its accompanying simulation stack includes nuclear quantum effects (NQE). The simulation tools' computational efficiency is on a par with current state-of-the-art packages. The construction of a wide-coverage molecular modelling toolset from first principles, together with its excellent predictive ability in the liquid phase is a major advance in biomolecular simulation." @default.
• W4206094653 created "2022-01-26" @default.
• W4206094653 creator A5002675561 @default.
• W4206094653 creator A5003802798 @default.
• W4206094653 creator A5007111395 @default.
• W4206094653 creator A5008783283 @default.
• W4206094653 creator A5012078555 @default.
• W4206094653 creator A5014506032 @default.
• W4206094653 creator A5015241933 @default.
• W4206094653 creator A5019080704 @default.
• W4206094653 creator A5020679185 @default.
• W4206094653 creator A5022450476 @default.
• W4206094653 creator A5024036569 @default.
• W4206094653 creator A5024907126 @default.
• W4206094653 creator A5028096134 @default.
• W4206094653 creator A5030784175 @default.
• W4206094653 creator A5032445732 @default.
• W4206094653 creator A5034013883 @default.
• W4206094653 creator A5036276058 @default.
• W4206094653 creator A5036797967 @default.
• W4206094653 creator A5041490696 @default.
• W4206094653 creator A5049465163 @default.
• W4206094653 creator A5063210339 @default.
• W4206094653 creator A5063950942 @default.
• W4206094653 creator A5070653457 @default.
• W4206094653 creator A5082930405 @default.
• W4206094653 creator A5088226999 @default.
• W4206094653 date "2022-01-20" @default.
• W4206094653 modified "2023-10-07" @default.
• W4206094653 title "Accurate determination of solvation free energies of neutral organic compounds from first principles" @default.
• W4206094653 cites W1968755416 @default.
• W4206094653 cites W1980292953 @default.
• W4206094653 cites W2001676859 @default.
• W4206094653 cites W2014221003 @default.
• W4206094653 cites W2018724084 @default.
• W4206094653 cites W2027408247 @default.
• W4206094653 cites W2034795880 @default.
• W4206094653 cites W2041074466 @default.
• W4206094653 cites W2041902442 @default.
• W4206094653 cites W2051381895 @default.
• W4206094653 cites W2066677535 @default.
• W4206094653 cites W2067174909 @default.
• W4206094653 cites W2075093176 @default.
• W4206094653 cites W2077501220 @default.
• W4206094653 cites W2083624153 @default.
• W4206094653 cites W2086634221 @default.
• W4206094653 cites W2095198441 @default.
• W4206094653 cites W2114441129 @default.
• W4206094653 cites W2138305674 @default.
• W4206094653 cites W2139378879 @default.
• W4206094653 cites W2144062946 @default.
• W4206094653 cites W2147421370 @default.
• W4206094653 cites W2147993766 @default.
• W4206094653 cites W2152584699 @default.
• W4206094653 cites W2312528888 @default.
• W4206094653 cites W2314762912 @default.
• W4206094653 cites W2325623133 @default.
• W4206094653 cites W2413863779 @default.
• W4206094653 cites W2475317853 @default.
• W4206094653 cites W2791263552 @default.
• W4206094653 cites W2888457002 @default.
• W4206094653 cites W2954088480 @default.
• W4206094653 cites W3020097213 @default.
• W4206094653 cites W3035559885 @default.
• W4206094653 cites W3117876228 @default.
• W4206094653 cites W3177009667 @default.
• W4206094653 cites W4205576568 @default.
• W4206094653 cites W4302393143 @default.
• W4206094653 doi "https://doi.org/10.1038/s41467-022-28041-0" @default.
• W4206094653 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35058472" @default.
• W4206094653 hasPublicationYear "2022" @default.
• W4206094653 type Work @default.
• W4206094653 citedByCount "7" @default.
• W4206094653 countsByYear W42060946532022 @default.
• W4206094653 countsByYear W42060946532023 @default.
• W4206094653 crossrefType "journal-article" @default.
• W4206094653 hasAuthorship W4206094653A5002675561 @default.
• W4206094653 hasAuthorship W4206094653A5003802798 @default.
• W4206094653 hasAuthorship W4206094653A5007111395 @default.
• W4206094653 hasAuthorship W4206094653A5008783283 @default.
• W4206094653 hasAuthorship W4206094653A5012078555 @default.
• W4206094653 hasAuthorship W4206094653A5014506032 @default.
• W4206094653 hasAuthorship W4206094653A5015241933 @default.
• W4206094653 hasAuthorship W4206094653A5019080704 @default.
• W4206094653 hasAuthorship W4206094653A5020679185 @default.
• W4206094653 hasAuthorship W4206094653A5022450476 @default.
• W4206094653 hasAuthorship W4206094653A5024036569 @default.
• W4206094653 hasAuthorship W4206094653A5024907126 @default.
• W4206094653 hasAuthorship W4206094653A5028096134 @default.
• W4206094653 hasAuthorship W4206094653A5030784175 @default.
• W4206094653 hasAuthorship W4206094653A5032445732 @default.
• W4206094653 hasAuthorship W4206094653A5034013883 @default.
• W4206094653 hasAuthorship W4206094653A5036276058 @default.
• W4206094653 hasAuthorship W4206094653A5036797967 @default.
• W4206094653 hasAuthorship W4206094653A5041490696 @default.
• W4206094653 hasAuthorship W4206094653A5049465163 @default.
• W4206094653 hasAuthorship W4206094653A5063210339 @default.
• W4206094653 hasAuthorship W4206094653A5063950942 @default.
• W4206094653 hasAuthorship W4206094653A5070653457 @default.
• W4206094653 hasAuthorship W4206094653A5082930405 @default.

• next