INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
On the misuse of the Jarzynski equality in biomolecular simulations
Autor/es:
MEHRNOOSH ARRAR; DANIELA RODRIGUEZ ; FERNANDO MARTÍN BOUBETA; MARIA EUGENIA SZRETTERNOSTE; MARIELA SUED; LEONARDO BOECHI
Lugar:
Buenos Aires
Reunión:
Workshop; rimer Workshop Latinoamericano de Modelado Molecular & Simulación Computacional; 2016
Resumen:
P { margin-bottom: 0.08in; direction: ltr; color: rgb(0, 0, 0); }P.western { font-family: "Times New Roman",serif; font-size: 12pt; }P.cjk { font-family: "Droid Sans"; font-size: 12pt; }P.ctl { font-family: "Lohit Hindi"; font-size: 12pt; }We derive the maximum-likelihood free energy estimator ∆FFDfrom the Jarzynski equality. Considering Gaussian work distributionsfrom both numerical and molecular dynamics simulations of biomolecules, we illustrate the striking inaccuracyof the ∆FJ estimator. Our results are consistent with recent findings that highlight theexponential increase in the number of trials needed to converge the ∆FJ estimator with anincrease variance of the work distribution, or the dissipated work.We conclude that the maximum-likelihood free energy estimator ∆FFD, though both accurate and efficient, is currentlyunder-appreciated in routine free energy calculations in simulations of biomolecules.P { margin-bottom: 0.08in; direction: ltr; color: rgb(0, 0, 0); widows: 2; orphans: 2; }P.western { font-family: "Times New Roman",serif; font-size: 10pt; }P.cjk { font-family: "Times New Roman",serif; font-size: 10pt; }P.ctl { font-family: "Times New Roman",serif; font-size: 10pt; }A:visited { color: rgb(128, 0, 128); }A.western:visited { }A.cjk:visited { }A.ctl:visited { }A:link { color: r
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