Matches in SemOpenAlex for { <https://semopenalex.org/work/W4285331387> ?p ?o ?g. }
Showing items 1 to 87 of
87
with 100 items per page.
- W4285331387 endingPage "245" @default.
- W4285331387 startingPage "227" @default.
- W4285331387 abstract "Free energy calculations using Thermodynamic Integration or Free Energy Perturbation techniques rely on statistics sampled from Monte Carlo or Molecular Dynamics simulations. In the present work, we characterize the expected variances from such simulations in the general case of estimating relative free energies of a collection of small molecules against a common receptor. Variance minimizing parameters for: (i) soft-core potentials, (ii) numerical integration, and (iii) pairwise transformation topologies (simulation plans) are presented. The results of computational experiments are discussed, including an application to p38 MAP kinase inhibitors." @default.
- W4285331387 created "2022-07-14" @default.
- W4285331387 creator A5014765766 @default.
- W4285331387 creator A5032072775 @default.
- W4285331387 date "2021-11-19" @default.
- W4285331387 modified "2023-10-10" @default.
- W4285331387 title "Optimizing Simulations Protocols for Relative Free Energy Calculations" @default.
- W4285331387 doi "https://doi.org/10.1021/bk-2021-1397.ch009" @default.
- W4285331387 hasPublicationYear "2021" @default.
- W4285331387 type Work @default.
- W4285331387 citedByCount "1" @default.
- W4285331387 countsByYear W42853313872023 @default.
- W4285331387 crossrefType "book-chapter" @default.
- W4285331387 hasAuthorship W4285331387A5014765766 @default.
- W4285331387 hasAuthorship W4285331387A5032072775 @default.
- W4285331387 hasConcept C104317684 @default.
- W4285331387 hasConcept C105795698 @default.
- W4285331387 hasConcept C111350023 @default.
- W4285331387 hasConcept C11413529 @default.
- W4285331387 hasConcept C121332964 @default.
- W4285331387 hasConcept C121864883 @default.
- W4285331387 hasConcept C121955636 @default.
- W4285331387 hasConcept C126255220 @default.
- W4285331387 hasConcept C132725507 @default.
- W4285331387 hasConcept C141780669 @default.
- W4285331387 hasConcept C144133560 @default.
- W4285331387 hasConcept C154945302 @default.
- W4285331387 hasConcept C162641036 @default.
- W4285331387 hasConcept C174256460 @default.
- W4285331387 hasConcept C184898388 @default.
- W4285331387 hasConcept C185592680 @default.
- W4285331387 hasConcept C186370098 @default.
- W4285331387 hasConcept C18762648 @default.
- W4285331387 hasConcept C19499675 @default.
- W4285331387 hasConcept C196083921 @default.
- W4285331387 hasConcept C204241405 @default.
- W4285331387 hasConcept C33923547 @default.
- W4285331387 hasConcept C37669827 @default.
- W4285331387 hasConcept C41008148 @default.
- W4285331387 hasConcept C55493867 @default.
- W4285331387 hasConcept C59593255 @default.
- W4285331387 hasConcept C62520636 @default.
- W4285331387 hasConceptScore W4285331387C104317684 @default.
- W4285331387 hasConceptScore W4285331387C105795698 @default.
- W4285331387 hasConceptScore W4285331387C111350023 @default.
- W4285331387 hasConceptScore W4285331387C11413529 @default.
- W4285331387 hasConceptScore W4285331387C121332964 @default.
- W4285331387 hasConceptScore W4285331387C121864883 @default.
- W4285331387 hasConceptScore W4285331387C121955636 @default.
- W4285331387 hasConceptScore W4285331387C126255220 @default.
- W4285331387 hasConceptScore W4285331387C132725507 @default.
- W4285331387 hasConceptScore W4285331387C141780669 @default.
- W4285331387 hasConceptScore W4285331387C144133560 @default.
- W4285331387 hasConceptScore W4285331387C154945302 @default.
- W4285331387 hasConceptScore W4285331387C162641036 @default.
- W4285331387 hasConceptScore W4285331387C174256460 @default.
- W4285331387 hasConceptScore W4285331387C184898388 @default.
- W4285331387 hasConceptScore W4285331387C185592680 @default.
- W4285331387 hasConceptScore W4285331387C186370098 @default.
- W4285331387 hasConceptScore W4285331387C18762648 @default.
- W4285331387 hasConceptScore W4285331387C19499675 @default.
- W4285331387 hasConceptScore W4285331387C196083921 @default.
- W4285331387 hasConceptScore W4285331387C204241405 @default.
- W4285331387 hasConceptScore W4285331387C33923547 @default.
- W4285331387 hasConceptScore W4285331387C37669827 @default.
- W4285331387 hasConceptScore W4285331387C41008148 @default.
- W4285331387 hasConceptScore W4285331387C55493867 @default.
- W4285331387 hasConceptScore W4285331387C59593255 @default.
- W4285331387 hasConceptScore W4285331387C62520636 @default.
- W4285331387 hasLocation W42853313871 @default.
- W4285331387 hasOpenAccess W4285331387 @default.
- W4285331387 hasPrimaryLocation W42853313871 @default.
- W4285331387 hasRelatedWork W1963867325 @default.
- W4285331387 hasRelatedWork W1975187811 @default.
- W4285331387 hasRelatedWork W1980710545 @default.
- W4285331387 hasRelatedWork W1989281119 @default.
- W4285331387 hasRelatedWork W2062208270 @default.
- W4285331387 hasRelatedWork W2067032644 @default.
- W4285331387 hasRelatedWork W2092956715 @default.
- W4285331387 hasRelatedWork W2141087256 @default.
- W4285331387 hasRelatedWork W247666579 @default.
- W4285331387 hasRelatedWork W4367857348 @default.
- W4285331387 isParatext "false" @default.
- W4285331387 isRetracted "false" @default.
- W4285331387 workType "book-chapter" @default.