Winning the Nobel Prize is a unique and marvelous experience that no one can prepare for
or in any way know what to expect. The instantaneous transformation from an ordinary …

Molecular simulations are a computational technique used to investigate the dynamics of
proteins and other molecules. The free energy landscape of these simulations is often …

Nucleic acids are an important class of biological macromolecules that carry out a variety of
cellular roles. For many functions, naturally occurring DNA and RNA molecules need to fold …

Most cell-surface receptors for cytokines and growth factors signal as dimers, but it is unclear
whether remodeling receptor dimer topology is a viable strategy to" tune" signaling output …

The ability to engineer the precise geometries, fine-tuned energetics and subtle dynamics
that are characteristic of functional proteins is a major unsolved challenge in the field of …

Among the class of enediyne antibiotics endowed with potent antitumour activities, the
calicheamicin derivative known as ozogamicin is selectively targeted to several leukaemia …

Protein loop closure constitutes a critical step in loop and protein modeling whereby
geometrically feasible loops must be found between two given anchor residues. Here, a new …

We develop a unique algorithm implemented in the program MOSAICS (Methodologies for
Optimization and Sampling in Computational Studies) that is capable of nanoscale modeling …

The method presented here refines molecular conformations directly against projections of
single particles measured by electron microscopy. By optimizing the orientation of the …

Motivation: The binding between a peptide and a major histocompatibility complex (MHC) is
one of the most important processes for the induction of an adaptive immune response …