Matches in SemOpenAlex for { <https://semopenalex.org/work/W2411414521> ?p ?o ?g. }
Showing items 1 to 92 of
92
with 100 items per page.
- W2411414521 abstract "Evaluating accessible conformational space is computationally expensive and thermal motions are partly neglected in computer models of molecular interactions. This produces error into the estimates of binding strength. We introduce a method for modelling interactions so that structural flexibility is inherently taken into account. It has a statistical model for 3D properties of 'nonlocal' contacts and a physics based description of 'local' interactions, based on mechanical torque. The form of the torque barrier is derived using a representation of the local electronic structure, which is presumed to improve transferability, compared to traditional force fields. The nonlocal contacts are more distant than 1-4 interactions and Target-atoms are represented by 3D probability densities. Probability mass quantifies strength of contact and is calculated as an overlap integral. Repulsion is described by negative probability density, allowing probability mass to be used as the descriptor of contact preference. As a result, we are able to transform the high-dimensional problem into a simpler evaluation of three-dimensional integrals. We outline how this scoring function gives a tool to study the enthalpy--entropy compensation and demonstrate the feasibility of our approach by evaluating numerical probability masses for chosen side chain to main chain contacts in a lysine dipeptide structure." @default.
- W2411414521 created "2016-06-24" @default.
- W2411414521 creator A5065755602 @default.
- W2411414521 creator A5090449126 @default.
- W2411414521 date "2016-09-14" @default.
- W2411414521 modified "2023-09-27" @default.
- W2411414521 title "Probabilistic model to treat flexibility in molecular contacts" @default.
- W2411414521 cites W1602236319 @default.
- W2411414521 cites W1968715810 @default.
- W2411414521 cites W1969956396 @default.
- W2411414521 cites W1983396218 @default.
- W2411414521 cites W2008456325 @default.
- W2411414521 cites W2019061458 @default.
- W2411414521 cites W2026466407 @default.
- W2411414521 cites W2033786471 @default.
- W2411414521 cites W2045968095 @default.
- W2411414521 cites W2058376752 @default.
- W2411414521 cites W2082308337 @default.
- W2411414521 cites W2105782865 @default.
- W2411414521 cites W2144062946 @default.
- W2411414521 cites W2151022427 @default.
- W2411414521 cites W2152872596 @default.
- W2411414521 cites W2161605421 @default.
- W2411414521 cites W2163118761 @default.
- W2411414521 cites W2316932441 @default.
- W2411414521 cites W2319748765 @default.
- W2411414521 cites W2326253274 @default.
- W2411414521 cites W3100104164 @default.
- W2411414521 cites W3165898261 @default.
- W2411414521 doi "https://doi.org/10.1080/00268976.2016.1225129" @default.
- W2411414521 hasPublicationYear "2016" @default.
- W2411414521 type Work @default.
- W2411414521 sameAs 2411414521 @default.
- W2411414521 citedByCount "2" @default.
- W2411414521 countsByYear W24114145212018 @default.
- W2411414521 countsByYear W24114145212021 @default.
- W2411414521 crossrefType "journal-article" @default.
- W2411414521 hasAuthorship W2411414521A5065755602 @default.
- W2411414521 hasAuthorship W2411414521A5090449126 @default.
- W2411414521 hasBestOaLocation W24114145212 @default.
- W2411414521 hasConcept C105795698 @default.
- W2411414521 hasConcept C121332964 @default.
- W2411414521 hasConcept C121864883 @default.
- W2411414521 hasConcept C149441793 @default.
- W2411414521 hasConcept C154945302 @default.
- W2411414521 hasConcept C17744445 @default.
- W2411414521 hasConcept C197055811 @default.
- W2411414521 hasConcept C197096303 @default.
- W2411414521 hasConcept C199539241 @default.
- W2411414521 hasConcept C2776359362 @default.
- W2411414521 hasConcept C2780598303 @default.
- W2411414521 hasConcept C33923547 @default.
- W2411414521 hasConcept C41008148 @default.
- W2411414521 hasConcept C49937458 @default.
- W2411414521 hasConcept C94625758 @default.
- W2411414521 hasConcept C9679016 @default.
- W2411414521 hasConceptScore W2411414521C105795698 @default.
- W2411414521 hasConceptScore W2411414521C121332964 @default.
- W2411414521 hasConceptScore W2411414521C121864883 @default.
- W2411414521 hasConceptScore W2411414521C149441793 @default.
- W2411414521 hasConceptScore W2411414521C154945302 @default.
- W2411414521 hasConceptScore W2411414521C17744445 @default.
- W2411414521 hasConceptScore W2411414521C197055811 @default.
- W2411414521 hasConceptScore W2411414521C197096303 @default.
- W2411414521 hasConceptScore W2411414521C199539241 @default.
- W2411414521 hasConceptScore W2411414521C2776359362 @default.
- W2411414521 hasConceptScore W2411414521C2780598303 @default.
- W2411414521 hasConceptScore W2411414521C33923547 @default.
- W2411414521 hasConceptScore W2411414521C41008148 @default.
- W2411414521 hasConceptScore W2411414521C49937458 @default.
- W2411414521 hasConceptScore W2411414521C94625758 @default.
- W2411414521 hasConceptScore W2411414521C9679016 @default.
- W2411414521 hasFunder F4320311797 @default.
- W2411414521 hasFunder F4320323760 @default.
- W2411414521 hasLocation W24114145211 @default.
- W2411414521 hasLocation W24114145212 @default.
- W2411414521 hasOpenAccess W2411414521 @default.
- W2411414521 hasPrimaryLocation W24114145211 @default.
- W2411414521 hasRelatedWork W1534282248 @default.
- W2411414521 hasRelatedWork W1575718162 @default.
- W2411414521 hasRelatedWork W2010684217 @default.
- W2411414521 hasRelatedWork W2019634351 @default.
- W2411414521 hasRelatedWork W2050888643 @default.
- W2411414521 hasRelatedWork W2477720232 @default.
- W2411414521 hasRelatedWork W2753355162 @default.
- W2411414521 hasRelatedWork W4230647180 @default.
- W2411414521 hasRelatedWork W4285149740 @default.
- W2411414521 hasRelatedWork W4285192805 @default.
- W2411414521 isParatext "false" @default.
- W2411414521 isRetracted "false" @default.
- W2411414521 magId "2411414521" @default.
- W2411414521 workType "article" @default.