The use of sequence alignments for establishing protein homology relationships has an extensive tradition in the field of bioinformatics, and there is an increasing desire for more...
Spatial phenomena attract increasingly interest in computational biology. Molecular crowding, i.e. a dense population of macromolecules, is known to have a significant impact on t...
Abstract: Modeling the interactions of biological molecules, or docking, is critical to both understanding basic life processes and to designing new drugs. Here we describe the GPU...
The rapid growth of data stored in molecular biology-related databases has stimulated the development of integrative tools for retrieval and presentation of the data in the form of...
Shadow Hybrid Monte Carlo (SHMC) is a new method for sampling the phase space of large biological molecules. It improves sampling by allowing larger time steps and system sizes in ...