Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability

Conformational Entropies and Order Parameters: Convergence, Reproducibility, and Transferability.

Conformational entropy provides major contributions to protein folding and functions, such as ligand binding, making it a potentially important driver of biologically relevant processes. NMR spectroscopy is a unique technique to estimate conformational entropy changes at atomic resolution, an approach that can be favorably augmented by comparisons with results from molecular dynamics (MD) simul...

asymptotic property of order statistics and sample quntile

چکیده: فرض کنید که تابعی از اپسیلون یک مجموع نامتناهی از احتمالات موزون مربوط به مجموع های جزئی براساس یک دنباله از متغیرهای تصادفی مستقل و همتوزیع باشد، و همچنین فرض کنید توابعی مانند g و h وجود دارند که هرگاه امید ریاضی توان دوم x متناهی و امیدریاضی x صفر باشد، در این صورت می توان حد حاصلضرب این توابع را بصورت تابعی از امید ریاضی توان دوم x نوشت. حالت عکس نیز برقرار است. همچنین ما با استفاده...

Asymptotics of Higher Order Entropies

Higher order entropies are kinetic entropy estimators for fluid models. These quantities are quadratic in the velocity v and temperature T derivatives and have temperature dependent coefficients. We investigate asymptotic expansions of higher order entropies for incompressible flows in terms of the Knudsen ǫk and Mach ǫm numbers. The correspoding entropic inequalities are obtained when ‖ log T‖...

New family of Two-Parameters Iterative Methods for Non-Linear Equations with Fourth-Order Convergence

Transferability of conformational dependent charges from protein simulations

We have studied the transferability of atomic charges for proteins, fitted to the quantum mechanical electrostatic potential and extensively averaged over a set of structures sampled by molecular dynamics (MD) and over all residue of the same kind in the protein sequence (xAvESP). Previously, such charges were obtained for one single protein (avidin). In this study, we employ five additional pr...