Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
Results
Showing 1 to 3 of 3 for “"Conformational populations"”.
-
Efficient sampling of protein conformational dynamics and prediction of mutation effects.
… data using the BICePs (Bayesian Inference of Conformational Populations) algorithm. We apply this approach to model the native-state conformational ensemble of apomyoglobin at neutral pH.
-
Toward accurate free energy calculations in biomolecular simulation: advances in Markov model reweighting and expanded ensemble method
… insights into their folded and unfolded conformational ensembles, which are often challenging to obtain from simulations alone due to timescale limitations and force field inaccuracies. This dissertation advances computational tools for molecular design by integrating molecular dynamics …
-
Towards the Design of Carnitine Acyltransferase Inhibitors: Modeling the Conformational Behavior of (<em>R</em>)-Carnitine, (<em>R</em>)-Acetylcarnitine, Morpholinium rings, and 2-Oxo-1,3,6-dioxazaphosphacinium rings
… exp.) The results suggest that a change in the conformational populations of acetylcarnitine-carnitine upon hydrolysis maintains a nearly constant polarity, which keeps the work of desolvation of the products to a minimum. Acetylcholine-choline and acetoxypropanoate-hydroxypropanoate present a …