Matches in SemOpenAlex for { <https://semopenalex.org/work/W3206959322> ?p ?o ?g. }
- W3206959322 endingPage "6788" @default.
- W3206959322 startingPage "6775" @default.
- W3206959322 abstract "A methodology is proposed for the calculation of multidimensional free-energy landscapes of molecular systems, based on analysis of multiple molecular dynamics trajectories wherein adaptive biases have been applied to enhance the sampling of different collective variables. In this approach, which we refer to as the Force-Correction Analysis Method (FCAM), local averages of the total and biasing forces are evaluated post hoc, and the latter are subtracted from the former to obtain unbiased estimates of the mean force across collective-variable space. Multidimensional free-energy surfaces and minimum free-energy pathways are then derived by integrating the mean-force landscape with a kinetic Monte Carlo algorithm. To evaluate the proposed method, a series of numerical tests and comparisons with existing approaches were carried out for small molecules, peptides, and proteins, based on all-atom trajectories generated with standard, concurrent, and replica-exchange metadynamics in collective-variable spaces ranging from one to six dimensional. The tests confirm the correctness of the FCAM formulation and demonstrate that calculated mean forces and free energies converge rapidly and accurately, outperforming other methods used to unbias this kind of simulation data." @default.
- W3206959322 created "2021-10-25" @default.
- W3206959322 creator A5066819680 @default.
- W3206959322 creator A5082200811 @default.
- W3206959322 date "2021-10-20" @default.
- W3206959322 modified "2023-10-18" @default.
- W3206959322 title "Force-Correction Analysis Method for Derivation of Multidimensional Free-Energy Landscapes from Adaptively Biased Replica Simulations" @default.
- W3206959322 cites W185137928 @default.
- W3206959322 cites W1873275180 @default.
- W3206959322 cites W1965440366 @default.
- W3206959322 cites W1966078827 @default.
- W3206959322 cites W1977838033 @default.
- W3206959322 cites W1982956764 @default.
- W3206959322 cites W1986986500 @default.
- W3206959322 cites W1989992848 @default.
- W3206959322 cites W1993124282 @default.
- W3206959322 cites W1993177346 @default.
- W3206959322 cites W1995907662 @default.
- W3206959322 cites W1998404217 @default.
- W3206959322 cites W2008969123 @default.
- W3206959322 cites W2011242225 @default.
- W3206959322 cites W2012306680 @default.
- W3206959322 cites W2014574246 @default.
- W3206959322 cites W2024400312 @default.
- W3206959322 cites W2027408247 @default.
- W3206959322 cites W2029186981 @default.
- W3206959322 cites W2034078233 @default.
- W3206959322 cites W2035437860 @default.
- W3206959322 cites W2041694664 @default.
- W3206959322 cites W2041753261 @default.
- W3206959322 cites W2049738344 @default.
- W3206959322 cites W2050333027 @default.
- W3206959322 cites W2051116535 @default.
- W3206959322 cites W2053081979 @default.
- W3206959322 cites W2057806291 @default.
- W3206959322 cites W2058971275 @default.
- W3206959322 cites W2059844062 @default.
- W3206959322 cites W2065919348 @default.
- W3206959322 cites W2066951434 @default.
- W3206959322 cites W2069123478 @default.
- W3206959322 cites W2078629389 @default.
- W3206959322 cites W2089449476 @default.
- W3206959322 cites W2091283009 @default.
- W3206959322 cites W2093018891 @default.
- W3206959322 cites W2102853104 @default.
- W3206959322 cites W2123891429 @default.
- W3206959322 cites W2127819817 @default.
- W3206959322 cites W2142506069 @default.
- W3206959322 cites W2145326890 @default.
- W3206959322 cites W2146411229 @default.
- W3206959322 cites W2147545102 @default.
- W3206959322 cites W2149655632 @default.
- W3206959322 cites W2150081678 @default.
- W3206959322 cites W2150532276 @default.
- W3206959322 cites W2150981663 @default.
- W3206959322 cites W2153901755 @default.
- W3206959322 cites W2246932694 @default.
- W3206959322 cites W2285848359 @default.
- W3206959322 cites W2332177667 @default.
- W3206959322 cites W2397367200 @default.
- W3206959322 cites W2405114694 @default.
- W3206959322 cites W2413614764 @default.
- W3206959322 cites W2463208053 @default.
- W3206959322 cites W2563321337 @default.
- W3206959322 cites W2767197262 @default.
- W3206959322 cites W2784967119 @default.
- W3206959322 cites W2786552191 @default.
- W3206959322 cites W2951172661 @default.
- W3206959322 cites W2963383782 @default.
- W3206959322 cites W2970740744 @default.
- W3206959322 cites W2991685184 @default.
- W3206959322 cites W3010340553 @default.
- W3206959322 cites W3014783148 @default.
- W3206959322 cites W3046751266 @default.
- W3206959322 cites W3099675055 @default.
- W3206959322 cites W3101449947 @default.
- W3206959322 doi "https://doi.org/10.1021/acs.jctc.1c00586" @default.
- W3206959322 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34669402" @default.
- W3206959322 hasPublicationYear "2021" @default.
- W3206959322 type Work @default.
- W3206959322 sameAs 3206959322 @default.
- W3206959322 citedByCount "7" @default.
- W3206959322 countsByYear W32069593222022 @default.
- W3206959322 countsByYear W32069593222023 @default.
- W3206959322 crossrefType "journal-article" @default.
- W3206959322 hasAuthorship W3206959322A5066819680 @default.
- W3206959322 hasAuthorship W3206959322A5082200811 @default.
- W3206959322 hasConcept C105795698 @default.
- W3206959322 hasConcept C11413529 @default.
- W3206959322 hasConcept C119621388 @default.
- W3206959322 hasConcept C121332964 @default.
- W3206959322 hasConcept C121864883 @default.
- W3206959322 hasConcept C134306372 @default.
- W3206959322 hasConcept C140779682 @default.
- W3206959322 hasConcept C142362112 @default.
- W3206959322 hasConcept C153349607 @default.
- W3206959322 hasConcept C175634916 @default.
- W3206959322 hasConcept C182365436 @default.