Investigation of macromolecular structure and dynamics is fundamental to understanding
how macromolecules carry out their functions in the cell. Significant advances have been …

Since its introduction, the basin hopping (BH) framework has proven useful for hard
nonlinear optimization problems with multiple variables and modalities. Applications span a …

We present an evolutionary stochastic search algorithm to obtain a discrete representation
of the protein energy surface in terms of an ensemble of conformations representing local …

Adequate sampling of the conformational space is a central challenge in ab initio protein
structure prediction. In the absence of a template structure, a conformational search …

This paper presents an experimental study aimed at assessing the feasibility of parallelizing
constraint propagation—with particular focus on arc-consistency—using Graphical …

Background Many proteins tune their biological function by transitioning between different
functional states, effectively acting as dynamic molecular machines. Detailed structural …

Ethical principles applied in organizations can broaden individual and corporate priorities
beyond profit and shareholder enrichment. Ethical factors may influence leaders to make …

Background Despite computational challenges, elucidating conformations that a protein
system assumes under physiologic conditions for the purpose of biological activity is a …

We demonstrate that systematic errors can be reduced and physical insight gained through
investigation of the dependence of free energies for meso-tetraalkylporphyrin self …

Background Elucidating the native structure of a protein molecule from its sequence of
amino acids, a problem known as de novo structure prediction, is a long standing challenge …