Prediction of Semimetallic TetragonalHf2O3andZr2O3from First Principles

First principles prediction of protein folding rates.

Experimental studies have demonstrated that many small, single-domain proteins fold via simple two-state kinetics. We present a first principles approach for predicting these experimentally determined folding rates. Our approach is based on a nucleation-condensation folding mechanism, where the rate-limiting step is a random, diffusive search for the native tertiary topology. To estimate the ra...

First Principles Prediction of Thermodynamic Properties

Hélio F. Dos Santos and Wagner B. De Almeida NEQC: Núcleo de Estudos em Química Computacional, Departamento de Química, ICE Universidade Federal de Juiz de Fora (UFJF), Campus Universitário Martelos, Juiz de Fora LQC-MM: Laboratório de Química Computacional e Modelagem Molecular Departamento de Química, ICEx, Universidade Federal de Minas Gerais (UFMG) Campus Universitário, Pampulha, Belo Horiz...

ASTRO-FOLD : First Principles Tertiary Structure Prediction

ASTRO-FOLD is an integrated methodology for the first principles structure prediction of proteins based on an overall deterministic global optimization framework coupled with mixed-integer optimization. The novel four-stage approach combines the classical and new views of protein folding, while using free energy calculations and integer linear optimization to predict the location of helical seg...

Prediction in ecology: a first-principles framework.

Quantitative predictions are ubiquitous in ecology, yet there is limited discussion on the nature of prediction in this field. Herein I derive a general quantitative framework for analyzing and partitioning the sources of uncertainty that control predictability. The implications of this framework are assessed conceptually and linked to classic questions in ecology, such as the relative importan...

Electronic Properties of NaCdF3: A First-Principles Prediction