FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2124164076> ?p ?o ?g. }

• W2124164076 endingPage "2877" @default.
• W2124164076 startingPage "2868" @default.
• W2124164076 abstract "The difference-based adaptive solvation quantum mechanics/molecular mechanics (adQM/MM) method (J. Chem. Theory Comput.2009, 5, 2212) as implemented in the Amber software was applied to the study of several chemical processes in solution. The adQM/MM method is based on an efficient selection scheme that enables quantum-mechanical treatment of the active region of a molecular system in solution taking explicitly into account diffusion of solvent molecules between the QM and the MM regions. Specifically, adQM/MM molecular dynamics simulations are carried out to characterize (1) the free energy profiles of halide exchange SN2 reactions in water, (2) the hydration structure of the Cl(-) ion, and (3) the solvation structure of the zwitterionic form of glycine in water. A comparison is made with the results obtained using standard MM and QM/MM methods as well as with the available fully QM and experimental data. In all cases, it is shown that the adaptive QM/MM simulations provide a physically realistic description of the system of interest." @default.
• W2124164076 created "2016-06-24" @default.
• W2124164076 creator A5015305354 @default.
• W2124164076 creator A5035554702 @default.
• W2124164076 creator A5044742471 @default.
• W2124164076 creator A5063875420 @default.
• W2124164076 date "2012-07-11" @default.
• W2124164076 modified "2023-10-18" @default.
• W2124164076 title "Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems" @default.
• W2124164076 cites W1600692223 @default.
• W2124164076 cites W1965378620 @default.
• W2124164076 cites W1968472876 @default.
• W2124164076 cites W1968666708 @default.
• W2124164076 cites W1969456011 @default.
• W2124164076 cites W1971237059 @default.
• W2124164076 cites W1971263108 @default.
• W2124164076 cites W1975294484 @default.
• W2124164076 cites W1977258623 @default.
• W2124164076 cites W1979965731 @default.
• W2124164076 cites W1981225934 @default.
• W2124164076 cites W1986025575 @default.
• W2124164076 cites W1991775910 @default.
• W2124164076 cites W1994941561 @default.
• W2124164076 cites W1997747597 @default.
• W2124164076 cites W1998870918 @default.
• W2124164076 cites W2000411584 @default.
• W2124164076 cites W2001804099 @default.
• W2124164076 cites W2002344881 @default.
• W2124164076 cites W2004303971 @default.
• W2124164076 cites W2004565744 @default.
• W2124164076 cites W2010157405 @default.
• W2124164076 cites W2011348214 @default.
• W2124164076 cites W2015798177 @default.
• W2124164076 cites W2027815611 @default.
• W2124164076 cites W2029130189 @default.
• W2124164076 cites W2033990154 @default.
• W2124164076 cites W2035266068 @default.
• W2124164076 cites W2040941311 @default.
• W2124164076 cites W2045773045 @default.
• W2124164076 cites W2046412723 @default.
• W2124164076 cites W2047280630 @default.
• W2124164076 cites W2049187746 @default.
• W2124164076 cites W2060833904 @default.
• W2124164076 cites W2064593476 @default.
• W2124164076 cites W2070206101 @default.
• W2124164076 cites W2071032244 @default.
• W2124164076 cites W2071827681 @default.
• W2124164076 cites W2074974429 @default.
• W2124164076 cites W2081431207 @default.
• W2124164076 cites W2083695564 @default.
• W2124164076 cites W2085771284 @default.
• W2124164076 cites W2094642658 @default.
• W2124164076 cites W2110872379 @default.
• W2124164076 cites W2112154906 @default.
• W2124164076 cites W2131736580 @default.
• W2124164076 cites W2132592887 @default.
• W2124164076 cites W2141945073 @default.
• W2124164076 cites W2143981217 @default.
• W2124164076 cites W2144927313 @default.
• W2124164076 cites W2147993766 @default.
• W2124164076 cites W2153177903 @default.
• W2124164076 cites W2154181301 @default.
• W2124164076 cites W2155417823 @default.
• W2124164076 cites W2156495637 @default.
• W2124164076 cites W2158384190 @default.
• W2124164076 cites W2161545948 @default.
• W2124164076 cites W2164318957 @default.
• W2124164076 cites W2170515932 @default.
• W2124164076 cites W2171893485 @default.
• W2124164076 cites W2173549783 @default.
• W2124164076 cites W2322368868 @default.
• W2124164076 cites W2334636436 @default.
• W2124164076 cites W4231833111 @default.
• W2124164076 doi "https://doi.org/10.1021/ct300331f" @default.
• W2124164076 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26592126" @default.
• W2124164076 hasPublicationYear "2012" @default.
• W2124164076 type Work @default.
• W2124164076 sameAs 2124164076 @default.
• W2124164076 citedByCount "56" @default.
• W2124164076 countsByYear W21241640762012 @default.
• W2124164076 countsByYear W21241640762013 @default.
• W2124164076 countsByYear W21241640762014 @default.
• W2124164076 countsByYear W21241640762015 @default.
• W2124164076 countsByYear W21241640762016 @default.
• W2124164076 countsByYear W21241640762017 @default.
• W2124164076 countsByYear W21241640762018 @default.
• W2124164076 countsByYear W21241640762019 @default.
• W2124164076 countsByYear W21241640762020 @default.
• W2124164076 countsByYear W21241640762021 @default.
• W2124164076 countsByYear W21241640762022 @default.
• W2124164076 countsByYear W21241640762023 @default.
• W2124164076 crossrefType "journal-article" @default.
• W2124164076 hasAuthorship W2124164076A5015305354 @default.
• W2124164076 hasAuthorship W2124164076A5035554702 @default.
• W2124164076 hasAuthorship W2124164076A5044742471 @default.
• W2124164076 hasAuthorship W2124164076A5063875420 @default.
• W2124164076 hasConcept C121332964 @default.
• W2124164076 hasConcept C121864883 @default.

• next